REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a61_1_A DATA FIRST_RESID 87 DATA SEQUENCE RPECFELLRV LGKGGYGKVF QVRKVTGANT GKIFAMKVLK XXXXXXXXXX DATA SEQUENCE XXXXXAERNI LEEVKHPFIV DLIYAFQTGG KLYLILEYLS GGELFMQLER DATA SEQUENCE EGIFMEDTAC FYLAEISMAL GHLHQKGIIY RDLKPENIML NHQGHVKLTD DATA SEQUENCE FGXXXXXXXX XXXXXXXXGT IEYMAPEILM RSGHNRAVDW WSLGALMYDM DATA SEQUENCE LTGAPPFTGE NRKKTIDKIL KCKLNLPPYL TQEARDLLKK LLKRNAASRL DATA SEQUENCE GAGPGDAGEV QAHPFFRHIN WEELLARKVE PPFKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 87 R HA 0.000 nan 4.340 nan 0.000 0.208 87 R C 0.000 175.944 176.300 -0.594 0.000 0.893 87 R CA 0.000 55.577 56.100 -0.871 0.000 0.921 87 R CB 0.000 29.960 30.300 -0.567 0.000 0.687 88 P HA -0.248 nan 4.420 nan 0.000 0.218 88 P C 0.397 177.582 177.300 -0.192 0.000 1.146 88 P CA 1.761 64.655 63.100 -0.343 0.000 0.820 88 P CB 0.086 31.433 31.700 -0.588 0.000 0.778 89 E N -1.254 118.794 120.200 -0.253 0.000 2.481 89 E HA -0.058 4.296 4.350 0.006 0.000 0.195 89 E C 1.023 177.478 176.600 -0.243 0.000 1.047 89 E CA 0.427 56.713 56.400 -0.190 0.000 0.867 89 E CB -1.037 28.564 29.700 -0.166 0.000 0.858 89 E HN 0.209 nan 8.360 nan 0.000 0.513 90 C N 0.706 119.751 119.300 -0.426 0.000 2.437 90 C HA 0.059 4.523 4.460 0.006 0.000 0.283 90 C C 0.412 175.072 174.990 -0.551 0.000 1.424 90 C CA 0.044 58.711 59.018 -0.585 0.000 1.782 90 C CB -1.413 25.776 27.740 -0.919 0.000 1.833 90 C HN 0.252 nan 8.230 nan 0.000 0.532 91 F N 1.653 121.570 119.950 -0.054 0.000 2.427 91 F HA 0.368 4.898 4.527 0.004 0.000 0.348 91 F C 0.315 176.105 175.800 -0.017 0.000 1.125 91 F CA -1.499 56.499 58.000 -0.005 0.000 0.989 91 F CB 0.430 39.445 39.000 0.025 0.000 1.165 91 F HN 0.187 nan 8.300 nan 0.000 0.442 92 E N 2.255 122.555 120.200 0.168 0.000 2.404 92 E HA 0.372 4.725 4.350 0.006 0.000 0.261 92 E C -1.250 175.419 176.600 0.114 0.000 1.074 92 E CA -0.628 55.831 56.400 0.097 0.000 0.917 92 E CB 0.830 30.573 29.700 0.072 0.000 0.965 92 E HN 0.392 nan 8.360 nan 0.000 0.433 93 L N 3.627 124.889 121.223 0.065 0.000 2.275 93 L HA 0.178 4.521 4.340 0.006 0.000 0.288 93 L C 0.544 177.474 176.870 0.099 0.000 1.046 93 L CA 0.135 55.023 54.840 0.079 0.000 0.805 93 L CB 1.209 43.274 42.059 0.010 0.000 1.193 93 L HN 0.811 nan 8.230 nan 0.000 0.426 94 L N 2.572 123.861 121.223 0.112 0.000 2.357 94 L HA 0.305 4.649 4.340 0.006 0.000 0.211 94 L C 0.754 177.678 176.870 0.090 0.000 1.075 94 L CA 0.202 55.087 54.840 0.075 0.000 0.830 94 L CB 0.204 42.281 42.059 0.030 0.000 0.996 94 L HN 0.584 nan 8.230 nan 0.000 0.467 95 R N -0.773 119.810 120.500 0.138 0.000 2.833 95 R HA 0.205 4.549 4.340 0.006 0.000 0.259 95 R C -1.889 174.500 176.300 0.149 0.000 1.047 95 R CA -0.408 55.765 56.100 0.121 0.000 0.916 95 R CB 1.892 32.232 30.300 0.067 0.000 1.259 95 R HN -0.220 nan 8.270 nan 0.000 0.482 96 V N 4.947 124.907 119.914 0.076 0.000 2.607 96 V HA 0.330 4.453 4.120 0.006 0.000 0.289 96 V C 0.408 176.438 176.094 -0.106 0.000 1.053 96 V CA 0.049 62.281 62.300 -0.113 0.000 0.996 96 V CB 1.421 33.144 31.823 -0.167 0.000 0.995 96 V HN 0.815 nan 8.190 nan 0.000 0.476 97 L N 4.918 126.036 121.223 -0.176 0.000 2.445 97 L HA 0.590 4.934 4.340 0.006 0.000 0.207 97 L C 0.979 177.795 176.870 -0.090 0.000 1.053 97 L CA 0.808 55.604 54.840 -0.073 0.000 0.841 97 L CB 0.490 42.538 42.059 -0.019 0.000 1.074 97 L HN 0.816 nan 8.230 nan 0.000 0.479 98 G N -0.405 108.305 108.800 -0.151 0.000 2.505 98 G HA2 0.166 4.129 3.960 0.006 0.000 0.292 98 G HA3 0.166 4.129 3.960 0.006 0.000 0.292 98 G C -0.372 174.441 174.900 -0.144 0.000 1.332 98 G CA -0.575 44.454 45.100 -0.119 0.000 1.286 98 G HN -0.097 nan 8.290 nan 0.000 0.606 99 K N 1.241 121.568 120.400 -0.122 0.000 2.664 99 K HA 0.017 4.341 4.320 0.006 0.000 0.193 99 K C 1.348 177.896 176.600 -0.087 0.000 1.028 99 K CA 0.369 56.596 56.287 -0.100 0.000 1.005 99 K CB 0.326 32.783 32.500 -0.071 0.000 0.815 99 K HN 0.459 nan 8.250 nan 0.000 0.496 100 G N 1.181 109.928 108.800 -0.088 0.000 2.361 100 G HA2 0.393 4.357 3.960 0.006 0.000 0.260 100 G HA3 0.393 4.357 3.960 0.006 0.000 0.260 100 G C 0.582 175.431 174.900 -0.085 0.000 1.261 100 G CA 0.247 45.296 45.100 -0.084 0.000 0.897 100 G HN 0.365 nan 8.290 nan 0.000 0.499 101 G N 1.726 110.447 108.800 -0.131 0.000 2.568 101 G HA2 -0.167 3.796 3.960 0.006 0.000 0.222 101 G HA3 -0.167 3.796 3.960 0.006 0.000 0.222 101 G C -0.436 174.331 174.900 -0.222 0.000 1.321 101 G CA -0.467 44.525 45.100 -0.180 0.000 0.893 101 G HN 0.819 nan 8.290 nan 0.000 0.569 102 Y N 2.168 122.458 120.300 -0.017 0.000 2.393 102 Y HA 0.449 5.002 4.550 0.006 0.000 0.338 102 Y C 1.399 177.290 175.900 -0.015 0.000 1.029 102 Y CA 1.645 59.736 58.100 -0.015 0.000 1.239 102 Y CB 0.830 39.281 38.460 -0.015 0.000 1.170 102 Y HN 2.113 nan 8.280 nan 0.000 0.515 103 G N 2.724 111.593 108.800 0.115 0.000 2.542 103 G HA2 -0.208 3.756 3.960 0.006 0.000 0.235 103 G HA3 -0.208 3.756 3.960 0.006 0.000 0.235 103 G C -0.876 174.041 174.900 0.029 0.000 1.286 103 G CA -0.346 44.795 45.100 0.068 0.000 0.904 103 G HN 0.650 nan 8.290 nan 0.000 0.577 104 K N -1.862 118.560 120.400 0.037 0.000 2.495 104 K HA 0.732 5.055 4.320 0.006 0.000 0.268 104 K C -1.350 175.214 176.600 -0.061 0.000 1.008 104 K CA -0.709 55.545 56.287 -0.055 0.000 0.882 104 K CB 2.577 35.026 32.500 -0.084 0.000 1.443 104 K HN 0.747 nan 8.250 nan 0.000 0.447 105 V N 2.558 122.323 119.914 -0.248 0.000 2.569 105 V HA 0.463 4.586 4.120 0.006 0.000 0.301 105 V C -1.378 174.522 176.094 -0.323 0.000 1.044 105 V CA -0.745 61.476 62.300 -0.131 0.000 0.874 105 V CB 1.114 32.908 31.823 -0.049 0.000 1.002 105 V HN 0.551 nan 8.190 nan 0.000 0.424 106 F N 2.423 122.418 119.950 0.076 0.000 2.450 106 F HA 0.526 5.056 4.527 0.005 0.000 0.332 106 F C 0.446 176.287 175.800 0.068 0.000 1.093 106 F CA -0.482 57.561 58.000 0.073 0.000 1.003 106 F CB 1.603 40.652 39.000 0.081 0.000 1.151 106 F HN 0.444 nan 8.300 nan 0.000 0.474 107 Q N 3.557 123.480 119.800 0.206 0.000 2.288 107 Q HA 0.576 4.920 4.340 0.006 0.000 0.258 107 Q C -1.166 174.896 176.000 0.104 0.000 0.957 107 Q CA -0.523 55.345 55.803 0.108 0.000 0.919 107 Q CB 1.302 30.039 28.738 -0.002 0.000 1.185 107 Q HN 0.701 nan 8.270 nan 0.000 0.408 108 V N 1.072 121.029 119.914 0.071 0.000 3.160 108 V HA 0.774 4.897 4.120 0.006 0.000 0.310 108 V C -1.200 174.969 176.094 0.125 0.000 1.181 108 V CA -1.237 61.121 62.300 0.097 0.000 1.047 108 V CB 2.025 33.878 31.823 0.050 0.000 1.068 108 V HN 0.947 nan 8.190 nan 0.000 0.441 109 R N 1.187 121.811 120.500 0.207 0.000 2.750 109 R HA 0.606 4.950 4.340 0.006 0.000 0.281 109 R C -1.079 175.482 176.300 0.434 0.000 0.972 109 R CA -0.774 55.480 56.100 0.258 0.000 0.912 109 R CB 2.384 32.768 30.300 0.140 0.000 1.187 109 R HN 0.979 nan 8.270 nan 0.000 0.464 110 K N 2.169 122.858 120.400 0.482 0.000 2.123 110 K HA 0.291 4.614 4.320 0.006 0.000 0.259 110 K C 0.450 177.145 176.600 0.159 0.000 0.960 110 K CA -0.499 56.049 56.287 0.435 0.000 0.872 110 K CB 1.722 34.543 32.500 0.536 0.000 1.079 110 K HN 0.501 nan 8.250 nan 0.000 0.440 111 V N -1.108 118.810 119.914 0.006 0.000 2.996 111 V HA 0.094 4.217 4.120 0.006 0.000 0.235 111 V C 1.029 177.092 176.094 -0.051 0.000 1.205 111 V CA 0.732 63.023 62.300 -0.016 0.000 1.225 111 V CB -0.069 31.733 31.823 -0.035 0.000 0.995 111 V HN 0.887 nan 8.190 nan 0.000 0.484 112 T N -0.876 113.605 114.554 -0.123 0.000 2.801 112 T HA 0.567 4.920 4.350 0.006 0.000 0.324 112 T C 1.111 175.760 174.700 -0.085 0.000 1.088 112 T CA 0.660 62.690 62.100 -0.117 0.000 0.975 112 T CB 0.209 68.971 68.868 -0.177 0.000 1.316 112 T HN 2.143 nan 8.240 nan 0.000 0.533 113 G N 0.040 108.793 108.800 -0.080 0.000 2.682 113 G HA2 0.108 4.071 3.960 0.006 0.000 0.256 113 G HA3 0.108 4.071 3.960 0.006 0.000 0.256 113 G C 0.823 175.724 174.900 0.002 0.000 1.333 113 G CA 0.504 45.570 45.100 -0.057 0.000 0.904 113 G HN 1.549 nan 8.290 nan 0.000 0.569 114 A N 0.197 123.037 122.820 0.033 0.000 2.125 114 A HA 0.082 4.406 4.320 0.006 0.000 0.199 114 A C 1.417 179.063 177.584 0.103 0.000 1.193 114 A CA 1.851 53.931 52.037 0.072 0.000 0.747 114 A CB -0.908 18.154 19.000 0.103 0.000 0.853 114 A HN 1.234 nan 8.150 nan 0.000 0.513 115 N N 0.787 119.585 118.700 0.164 0.000 2.294 115 N HA 0.086 4.830 4.740 0.006 0.000 0.263 115 N C -0.973 174.655 175.510 0.198 0.000 1.281 115 N CA 0.811 53.985 53.050 0.206 0.000 0.846 115 N CB 0.069 38.755 38.487 0.331 0.000 1.061 115 N HN 0.386 nan 8.380 nan 0.000 0.478 116 T N 0.704 115.351 114.554 0.155 0.000 3.038 116 T HA 0.495 4.849 4.350 0.006 0.000 0.344 116 T C 0.921 175.694 174.700 0.121 0.000 1.054 116 T CA -0.155 62.019 62.100 0.123 0.000 1.092 116 T CB 0.943 69.852 68.868 0.069 0.000 1.031 116 T HN 0.630 nan 8.240 nan 0.000 0.482 117 G N 2.682 111.579 108.800 0.163 0.000 2.159 117 G HA2 -0.210 3.753 3.960 0.006 0.000 0.227 117 G HA3 -0.210 3.753 3.960 0.006 0.000 0.227 117 G C 0.195 175.166 174.900 0.119 0.000 0.986 117 G CA -0.020 45.159 45.100 0.131 0.000 0.651 117 G HN 0.705 nan 8.290 nan 0.000 0.523 118 K N 0.018 120.513 120.400 0.158 0.000 2.187 118 K HA 0.591 4.914 4.320 0.006 0.000 0.247 118 K C 0.557 177.158 176.600 0.002 0.000 1.019 118 K CA -0.254 56.059 56.287 0.042 0.000 0.893 118 K CB 0.207 32.734 32.500 0.044 0.000 1.025 118 K HN 0.259 nan 8.250 nan 0.000 0.500 119 I N 1.839 122.270 120.570 -0.233 0.000 2.648 119 I HA 0.416 4.590 4.170 0.006 0.000 0.304 119 I C -0.575 175.251 176.117 -0.486 0.000 1.009 119 I CA -0.773 60.395 61.300 -0.219 0.000 1.114 119 I CB 1.072 38.919 38.000 -0.255 0.000 1.293 119 I HN 0.522 nan 8.210 nan 0.000 0.449 120 F N 1.537 121.465 119.950 -0.037 0.000 2.745 120 F HA 0.694 5.224 4.527 0.004 0.000 0.316 120 F C -0.468 175.350 175.800 0.030 0.000 1.155 120 F CA -0.768 57.241 58.000 0.015 0.000 0.937 120 F CB 1.689 40.636 39.000 -0.089 0.000 1.361 120 F HN 0.361 nan 8.300 nan 0.000 0.472 121 A N 1.832 124.851 122.820 0.331 0.000 2.343 121 A HA 0.787 5.110 4.320 0.006 0.000 0.316 121 A C -1.302 176.363 177.584 0.135 0.000 1.104 121 A CA -0.526 51.648 52.037 0.228 0.000 0.768 121 A CB 1.398 20.549 19.000 0.251 0.000 1.213 121 A HN 0.790 nan 8.150 nan 0.000 0.456 122 M N 3.591 123.270 119.600 0.132 0.000 2.022 122 M HA 0.372 4.856 4.480 0.006 0.000 0.298 122 M C -0.667 175.753 176.300 0.200 0.000 0.909 122 M CA -0.407 54.959 55.300 0.109 0.000 0.914 122 M CB 0.693 33.335 32.600 0.070 0.000 1.486 122 M HN 0.692 nan 8.290 nan 0.000 0.415 123 K N 4.151 124.626 120.400 0.126 0.000 2.297 123 K HA 0.482 4.805 4.320 0.006 0.000 0.286 123 K C -1.658 174.996 176.600 0.089 0.000 1.053 123 K CA -0.431 55.921 56.287 0.109 0.000 0.940 123 K CB 1.008 33.545 32.500 0.061 0.000 1.019 123 K HN 0.589 nan 8.250 nan 0.000 0.475 124 V N 6.823 126.796 119.914 0.099 0.000 2.378 124 V HA 0.325 4.448 4.120 0.006 0.000 0.288 124 V C -0.483 175.567 176.094 -0.074 0.000 1.016 124 V CA -0.775 61.498 62.300 -0.044 0.000 0.840 124 V CB 1.223 33.098 31.823 0.086 0.000 0.994 124 V HN 0.740 nan 8.190 nan 0.000 0.431 125 L N 5.043 126.172 121.223 -0.157 0.000 2.345 125 L HA 0.528 4.872 4.340 0.006 0.000 0.274 125 L C 0.080 176.896 176.870 -0.090 0.000 0.999 125 L CA -0.489 54.305 54.840 -0.078 0.000 0.849 125 L CB 1.748 43.777 42.059 -0.051 0.000 1.220 125 L HN 0.569 nan 8.230 nan 0.000 0.422 143 E N 0.663 120.799 120.200 -0.106 0.000 2.169 143 E HA -0.266 4.087 4.350 0.006 0.000 0.202 143 E C 1.857 178.352 176.600 -0.175 0.000 1.016 143 E CA 1.971 58.299 56.400 -0.121 0.000 0.817 143 E CB 0.053 29.740 29.700 -0.021 0.000 0.736 143 E HN 0.620 nan 8.360 nan 0.000 0.462 144 R N 0.210 120.637 120.500 -0.121 0.000 2.055 144 R HA -0.122 4.221 4.340 0.006 0.000 0.228 144 R C 2.020 178.237 176.300 -0.137 0.000 1.143 144 R CA 1.429 57.463 56.100 -0.110 0.000 0.945 144 R CB -0.327 29.930 30.300 -0.072 0.000 0.841 144 R HN 0.101 nan 8.270 nan 0.000 0.429 145 N N 1.114 119.739 118.700 -0.125 0.000 2.064 145 N HA -0.239 4.505 4.740 0.006 0.000 0.200 145 N C 1.871 177.281 175.510 -0.168 0.000 1.028 145 N CA 2.093 55.072 53.050 -0.119 0.000 0.880 145 N CB -0.511 37.912 38.487 -0.106 0.000 1.062 145 N HN 0.297 nan 8.380 nan 0.000 0.454 146 I N 0.458 120.873 120.570 -0.259 0.000 2.127 146 I HA -0.260 3.913 4.170 0.006 0.000 0.241 146 I C 1.994 177.892 176.117 -0.365 0.000 1.075 146 I CA 1.019 62.092 61.300 -0.378 0.000 1.334 146 I CB -0.362 37.235 38.000 -0.672 0.000 1.040 146 I HN 0.116 nan 8.210 nan 0.000 0.405 147 L N 0.221 121.225 121.223 -0.365 0.000 2.265 147 L HA -0.200 4.143 4.340 0.006 0.000 0.215 147 L C 2.388 179.191 176.870 -0.112 0.000 1.117 147 L CA 1.080 55.788 54.840 -0.221 0.000 0.782 147 L CB -0.434 41.541 42.059 -0.140 0.000 0.914 147 L HN 0.296 nan 8.230 nan 0.000 0.441 148 E N -0.405 119.728 120.200 -0.112 0.000 2.107 148 E HA -0.176 4.178 4.350 0.006 0.000 0.191 148 E C 2.082 178.656 176.600 -0.043 0.000 0.982 148 E CA 1.002 57.365 56.400 -0.062 0.000 0.809 148 E CB 0.293 29.959 29.700 -0.056 0.000 0.756 148 E HN 0.486 nan 8.360 nan 0.000 0.459 149 E N 0.240 120.402 120.200 -0.062 0.000 2.030 149 E HA -0.037 4.317 4.350 0.006 0.000 0.189 149 E C 0.843 177.436 176.600 -0.012 0.000 0.974 149 E CA 0.230 56.607 56.400 -0.038 0.000 0.807 149 E CB -0.619 29.045 29.700 -0.060 0.000 0.771 149 E HN 0.005 nan 8.360 nan 0.000 0.451 150 V N 2.927 122.811 119.914 -0.051 0.000 2.583 150 V HA -0.044 4.080 4.120 0.006 0.000 0.302 150 V C 0.440 176.606 176.094 0.120 0.000 1.033 150 V CA 0.742 63.048 62.300 0.009 0.000 1.194 150 V CB -0.240 31.558 31.823 -0.042 0.000 0.879 150 V HN 0.149 nan 8.190 nan 0.000 0.482 151 K N 4.480 125.026 120.400 0.243 0.000 2.756 151 K HA 0.406 4.730 4.320 0.006 0.000 0.218 151 K C -1.138 175.589 176.600 0.212 0.000 1.057 151 K CA -0.535 55.860 56.287 0.180 0.000 1.056 151 K CB 0.781 33.342 32.500 0.102 0.000 1.235 151 K HN 0.948 nan 8.250 nan 0.000 0.547 152 H N 2.574 121.696 119.070 0.087 0.000 3.042 152 H HA 0.325 4.884 4.556 0.006 0.000 0.345 152 H C -2.013 173.294 175.328 -0.035 0.000 1.052 152 H CA -1.463 54.588 56.048 0.005 0.000 1.311 152 H CB 2.071 31.943 29.762 0.183 0.000 1.810 152 H HN 0.151 nan 8.280 nan 0.000 0.505 153 P HA -0.089 nan 4.420 nan 0.000 0.236 153 P C -0.129 177.162 177.300 -0.014 0.000 1.172 153 P CA 0.823 63.736 63.100 -0.311 0.000 0.759 153 P CB 0.077 31.416 31.700 -0.603 0.000 0.843 154 F N -0.715 119.426 119.950 0.319 0.000 2.735 154 F HA 0.367 4.897 4.527 0.005 0.000 0.308 154 F C 0.974 176.928 175.800 0.258 0.000 1.112 154 F CA -1.271 56.901 58.000 0.287 0.000 1.235 154 F CB 0.243 39.415 39.000 0.287 0.000 1.027 154 F HN -0.211 nan 8.300 nan 0.000 0.528 155 I N 0.848 121.674 120.570 0.425 0.000 2.439 155 I HA 0.181 4.355 4.170 0.006 0.000 0.285 155 I C -0.097 176.170 176.117 0.251 0.000 1.021 155 I CA -0.925 60.562 61.300 0.311 0.000 1.091 155 I CB 2.044 40.220 38.000 0.292 0.000 1.242 155 I HN -0.326 nan 8.210 nan 0.000 0.439 156 V N 6.724 126.774 119.914 0.228 0.000 2.726 156 V HA -0.124 3.999 4.120 0.006 0.000 0.304 156 V C -0.018 176.170 176.094 0.156 0.000 1.115 156 V CA 0.768 63.176 62.300 0.180 0.000 1.264 156 V CB 0.409 32.333 31.823 0.168 0.000 0.867 156 V HN 0.597 nan 8.190 nan 0.000 0.498 157 D N 5.204 125.679 120.400 0.126 0.000 2.304 157 D HA 0.350 4.994 4.640 0.006 0.000 0.250 157 D C -0.224 176.118 176.300 0.072 0.000 1.107 157 D CA -0.070 53.986 54.000 0.094 0.000 0.885 157 D CB 1.482 42.331 40.800 0.081 0.000 1.192 157 D HN 0.504 nan 8.370 nan 0.000 0.436 158 L N 3.345 124.589 121.223 0.036 0.000 2.292 158 L HA 0.179 4.523 4.340 0.006 0.000 0.284 158 L C 0.343 177.178 176.870 -0.058 0.000 1.065 158 L CA -0.026 54.813 54.840 -0.002 0.000 0.806 158 L CB 0.765 42.815 42.059 -0.015 0.000 1.175 158 L HN 0.306 nan 8.230 nan 0.000 0.431 159 I N 4.278 124.770 120.570 -0.131 0.000 3.194 159 I HA 0.199 4.373 4.170 0.006 0.000 0.271 159 I C -0.402 175.390 176.117 -0.542 0.000 1.150 159 I CA 0.403 61.470 61.300 -0.388 0.000 1.440 159 I CB -0.685 37.013 38.000 -0.504 0.000 1.276 159 I HN 0.402 nan 8.210 nan 0.000 0.457 160 Y N 0.076 120.352 120.300 -0.040 0.000 2.544 160 Y HA 0.741 5.294 4.550 0.005 0.000 0.342 160 Y C -0.093 175.732 175.900 -0.126 0.000 1.062 160 Y CA -1.425 56.666 58.100 -0.015 0.000 1.023 160 Y CB 1.490 39.993 38.460 0.072 0.000 1.308 160 Y HN 0.013 nan 8.280 nan 0.000 0.457 161 A N 2.264 125.125 122.820 0.067 0.000 2.435 161 A HA 1.017 5.340 4.320 0.006 0.000 0.296 161 A C -1.514 176.024 177.584 -0.077 0.000 1.147 161 A CA -0.693 51.253 52.037 -0.151 0.000 0.775 161 A CB 1.826 20.799 19.000 -0.045 0.000 1.340 161 A HN 1.024 nan 8.150 nan 0.000 0.427 162 F N -2.550 117.489 119.950 0.148 0.000 3.093 162 F HA 0.525 5.055 4.527 0.005 0.000 0.335 162 F C -1.291 174.627 175.800 0.197 0.000 1.096 162 F CA -0.914 57.168 58.000 0.137 0.000 0.861 162 F CB 0.417 39.480 39.000 0.106 0.000 1.485 162 F HN 0.885 nan 8.300 nan 0.000 0.448 163 Q N 0.536 120.667 119.800 0.552 0.000 2.544 163 Q HA 0.857 5.200 4.340 0.006 0.000 0.291 163 Q C -1.349 174.860 176.000 0.349 0.000 1.068 163 Q CA -0.095 55.958 55.803 0.417 0.000 0.785 163 Q CB 2.854 31.709 28.738 0.194 0.000 1.481 163 Q HN 1.227 nan 8.270 nan 0.000 0.430 164 T N -3.809 110.930 114.554 0.309 0.000 2.227 164 T HA 0.411 4.765 4.350 0.006 0.000 0.178 164 T C 0.882 175.661 174.700 0.131 0.000 0.695 164 T CA 0.111 62.332 62.100 0.201 0.000 1.318 164 T CB -0.367 68.643 68.868 0.237 0.000 2.485 164 T HN 0.681 nan 8.240 nan 0.000 0.424 165 G N 0.174 109.046 108.800 0.120 0.000 3.356 165 G HA2 0.420 4.384 3.960 0.006 0.000 0.239 165 G HA3 0.420 4.384 3.960 0.006 0.000 0.239 165 G C 1.103 176.036 174.900 0.055 0.000 1.252 165 G CA 0.199 45.343 45.100 0.073 0.000 1.611 165 G HN 1.729 nan 8.290 nan 0.000 0.580 166 G N -0.386 108.444 108.800 0.049 0.000 2.253 166 G HA2 -0.217 3.746 3.960 0.006 0.000 0.209 166 G HA3 -0.217 3.746 3.960 0.006 0.000 0.209 166 G C 0.434 175.330 174.900 -0.007 0.000 0.997 166 G CA -0.211 44.901 45.100 0.021 0.000 0.640 166 G HN 0.575 nan 8.290 nan 0.000 0.496 167 K N 0.725 121.121 120.400 -0.008 0.000 2.276 167 K HA 0.602 4.925 4.320 0.006 0.000 0.285 167 K C -0.175 176.310 176.600 -0.192 0.000 1.062 167 K CA -0.549 55.633 56.287 -0.175 0.000 0.918 167 K CB 1.782 34.141 32.500 -0.235 0.000 1.055 167 K HN 0.317 nan 8.250 nan 0.000 0.477 168 L N 3.730 124.803 121.223 -0.250 0.000 2.289 168 L HA 0.385 4.729 4.340 0.006 0.000 0.285 168 L C -1.549 175.139 176.870 -0.302 0.000 1.049 168 L CA -0.163 54.598 54.840 -0.132 0.000 0.804 168 L CB 0.423 42.442 42.059 -0.067 0.000 1.195 168 L HN 0.458 nan 8.230 nan 0.000 0.428 169 Y N 5.599 125.864 120.300 -0.058 0.000 2.328 169 Y HA 0.541 5.095 4.550 0.006 0.000 0.336 169 Y C -0.509 175.124 175.900 -0.445 0.000 0.960 169 Y CA -1.042 56.936 58.100 -0.204 0.000 1.134 169 Y CB 1.404 39.803 38.460 -0.102 0.000 1.166 169 Y HN 0.369 nan 8.280 nan 0.000 0.464 170 L N 5.030 126.189 121.223 -0.107 0.000 2.343 170 L HA 0.462 4.805 4.340 0.006 0.000 0.275 170 L C -0.319 176.501 176.870 -0.083 0.000 1.056 170 L CA -0.758 54.009 54.840 -0.121 0.000 0.804 170 L CB 1.516 43.546 42.059 -0.048 0.000 1.203 170 L HN 0.592 nan 8.230 nan 0.000 0.440 171 I N 4.599 125.118 120.570 -0.086 0.000 2.521 171 I HA 0.328 4.501 4.170 0.006 0.000 0.277 171 I C -0.316 175.793 176.117 -0.013 0.000 1.054 171 I CA -0.329 60.923 61.300 -0.081 0.000 1.117 171 I CB 1.383 39.316 38.000 -0.110 0.000 1.217 171 I HN 0.353 nan 8.210 nan 0.000 0.469 172 L N 4.627 125.902 121.223 0.086 0.000 2.352 172 L HA 0.442 4.786 4.340 0.006 0.000 0.269 172 L C 0.908 177.945 176.870 0.278 0.000 1.034 172 L CA -0.690 54.235 54.840 0.142 0.000 0.806 172 L CB 0.741 42.875 42.059 0.124 0.000 1.244 172 L HN 0.545 nan 8.230 nan 0.000 0.447 173 E N 0.735 121.081 120.200 0.243 0.000 2.481 173 E HA -0.116 4.237 4.350 0.006 0.000 0.263 173 E C -1.196 175.532 176.600 0.212 0.000 0.992 173 E CA -0.191 56.346 56.400 0.228 0.000 0.938 173 E CB 0.384 30.167 29.700 0.138 0.000 0.933 173 E HN 0.485 nan 8.360 nan 0.000 0.453 174 Y N 3.643 123.961 120.300 0.030 0.000 2.299 174 Y HA 0.339 4.894 4.550 0.008 0.000 0.326 174 Y C -0.844 175.082 175.900 0.043 0.000 1.164 174 Y CA -0.807 57.312 58.100 0.032 0.000 1.234 174 Y CB 0.830 39.284 38.460 -0.010 0.000 1.219 174 Y HN 0.496 nan 8.280 nan 0.000 0.497 175 L N 6.201 127.011 121.223 -0.689 0.000 2.324 175 L HA 0.255 4.598 4.340 0.006 0.000 0.274 175 L C 0.790 177.214 176.870 -0.743 0.000 1.012 175 L CA -0.358 54.194 54.840 -0.481 0.000 0.859 175 L CB 1.317 43.242 42.059 -0.223 0.000 1.224 175 L HN 0.854 nan 8.230 nan 0.000 0.429 176 S N 0.209 115.598 115.700 -0.519 0.000 2.515 176 S HA -0.076 4.398 4.470 0.006 0.000 0.231 176 S C 1.802 176.258 174.600 -0.241 0.000 0.987 176 S CA 0.595 58.563 58.200 -0.386 0.000 0.936 176 S CB -0.054 62.972 63.200 -0.290 0.000 0.766 176 S HN 0.778 nan 8.310 nan 0.000 0.528 177 G N 1.317 110.012 108.800 -0.175 0.000 2.598 177 G HA2 0.413 4.377 3.960 0.006 0.000 0.215 177 G HA3 0.413 4.377 3.960 0.006 0.000 0.215 177 G C 0.911 175.756 174.900 -0.091 0.000 1.131 177 G CA 0.070 45.116 45.100 -0.090 0.000 0.785 177 G HN 0.994 nan 8.290 nan 0.000 0.539 178 G N 0.045 108.772 108.800 -0.121 0.000 2.749 178 G HA2 -0.230 3.734 3.960 0.006 0.000 0.242 178 G HA3 -0.230 3.734 3.960 0.006 0.000 0.242 178 G C -0.243 174.615 174.900 -0.070 0.000 1.364 178 G CA -0.189 44.860 45.100 -0.086 0.000 0.888 178 G HN 0.533 nan 8.290 nan 0.000 0.566 179 E N -0.231 119.937 120.200 -0.052 0.000 2.354 179 E HA 0.332 4.685 4.350 0.006 0.000 0.269 179 E C 1.453 178.015 176.600 -0.064 0.000 1.036 179 E CA -0.419 55.964 56.400 -0.029 0.000 0.876 179 E CB 1.420 31.120 29.700 -0.001 0.000 1.009 179 E HN 0.535 nan 8.360 nan 0.000 0.416 180 L N 2.417 123.598 121.223 -0.070 0.000 2.079 180 L HA -0.160 4.183 4.340 0.006 0.000 0.210 180 L C 0.903 177.536 176.870 -0.395 0.000 1.081 180 L CA 1.834 56.485 54.840 -0.315 0.000 0.752 180 L CB -0.117 41.687 42.059 -0.425 0.000 0.896 180 L HN 0.518 nan 8.230 nan 0.000 0.433 181 F N -1.173 118.662 119.950 -0.192 0.000 2.819 181 F HA 0.162 4.692 4.527 0.005 0.000 0.294 181 F C 1.450 177.156 175.800 -0.158 0.000 1.166 181 F CA -0.171 57.712 58.000 -0.196 0.000 1.374 181 F CB -0.139 38.739 39.000 -0.203 0.000 0.956 181 F HN 0.058 nan 8.300 nan 0.000 0.509 182 M N -0.959 118.611 119.600 -0.050 0.000 2.447 182 M HA 0.012 4.496 4.480 0.006 0.000 0.266 182 M C 2.184 178.402 176.300 -0.136 0.000 1.120 182 M CA 0.910 56.166 55.300 -0.073 0.000 1.166 182 M CB -0.769 31.793 32.600 -0.063 0.000 1.349 182 M HN 0.096 nan 8.290 nan 0.000 0.463 183 Q N 0.514 120.187 119.800 -0.212 0.000 2.112 183 Q HA -0.158 4.185 4.340 0.006 0.000 0.206 183 Q C 2.209 178.078 176.000 -0.218 0.000 0.987 183 Q CA 1.420 57.053 55.803 -0.284 0.000 0.858 183 Q CB -0.944 27.514 28.738 -0.466 0.000 0.905 183 Q HN 0.360 nan 8.270 nan 0.000 0.420 184 L N 1.176 122.181 121.223 -0.363 0.000 1.989 184 L HA -0.214 4.129 4.340 0.006 0.000 0.211 184 L C 2.332 179.058 176.870 -0.241 0.000 1.071 184 L CA 2.205 56.718 54.840 -0.546 0.000 0.749 184 L CB -0.669 41.080 42.059 -0.515 0.000 0.890 184 L HN 0.302 nan 8.230 nan 0.000 0.431 185 E N -0.901 119.217 120.200 -0.136 0.000 2.208 185 E HA -0.323 4.030 4.350 0.006 0.000 0.202 185 E C 2.357 178.921 176.600 -0.060 0.000 1.014 185 E CA 1.665 58.022 56.400 -0.072 0.000 0.819 185 E CB -0.134 29.538 29.700 -0.046 0.000 0.735 185 E HN 0.444 nan 8.360 nan 0.000 0.469 186 R N -0.075 120.385 120.500 -0.067 0.000 2.105 186 R HA -0.013 4.331 4.340 0.006 0.000 0.214 186 R C 0.693 177.003 176.300 0.017 0.000 1.091 186 R CA 0.968 57.052 56.100 -0.027 0.000 1.007 186 R CB 0.325 30.601 30.300 -0.040 0.000 0.912 186 R HN 0.067 nan 8.270 nan 0.000 0.450 187 E N 0.226 120.452 120.200 0.044 0.000 2.496 187 E HA 0.166 4.520 4.350 0.006 0.000 0.202 187 E C 0.740 177.387 176.600 0.079 0.000 1.021 187 E CA 0.349 56.832 56.400 0.138 0.000 1.015 187 E CB 1.084 30.997 29.700 0.356 0.000 1.102 187 E HN 0.577 nan 8.360 nan 0.000 0.452 188 G N 2.864 111.659 108.800 -0.008 0.000 4.862 188 G HA2 -0.377 3.587 3.960 0.006 0.000 0.344 188 G HA3 -0.377 3.587 3.960 0.006 0.000 0.344 188 G C 0.477 175.324 174.900 -0.087 0.000 1.365 188 G CA 0.985 46.064 45.100 -0.035 0.000 1.066 188 G HN 0.482 nan 8.290 nan 0.000 0.808 189 I N -2.681 117.866 120.570 -0.038 0.000 2.828 189 I HA 0.782 4.955 4.170 0.006 0.000 0.302 189 I C -0.589 175.599 176.117 0.119 0.000 1.101 189 I CA -1.553 59.709 61.300 -0.064 0.000 1.031 189 I CB 1.780 39.773 38.000 -0.011 0.000 1.231 189 I HN 0.104 nan 8.210 nan 0.000 0.427 190 F N 4.129 124.119 119.950 0.065 0.000 2.375 190 F HA 0.509 5.039 4.527 0.005 0.000 0.333 190 F C 0.697 176.561 175.800 0.107 0.000 1.104 190 F CA -1.149 56.924 58.000 0.121 0.000 1.149 190 F CB 1.040 40.132 39.000 0.154 0.000 1.190 190 F HN 0.433 nan 8.300 nan 0.000 0.533 191 M N 1.795 121.572 119.600 0.295 0.000 2.232 191 M HA 0.016 4.499 4.480 0.006 0.000 0.321 191 M C 1.576 177.989 176.300 0.188 0.000 1.101 191 M CA 0.179 55.580 55.300 0.169 0.000 1.181 191 M CB 0.393 33.041 32.600 0.079 0.000 1.432 191 M HN 0.648 nan 8.290 nan 0.000 0.457 192 E N 1.154 121.449 120.200 0.158 0.000 2.114 192 E HA -0.249 4.104 4.350 0.006 0.000 0.199 192 E C 1.147 177.838 176.600 0.152 0.000 1.008 192 E CA 1.790 58.306 56.400 0.193 0.000 0.810 192 E CB 0.020 29.820 29.700 0.167 0.000 0.739 192 E HN 0.655 nan 8.360 nan 0.000 0.456 193 D N -0.069 120.366 120.400 0.058 0.000 2.077 193 D HA -0.119 4.524 4.640 0.006 0.000 0.193 193 D C 1.996 178.333 176.300 0.061 0.000 0.989 193 D CA 1.501 55.504 54.000 0.005 0.000 0.831 193 D CB -0.781 39.991 40.800 -0.047 0.000 0.979 193 D HN 0.083 nan 8.370 nan 0.000 0.449 194 T N 1.240 115.810 114.554 0.027 0.000 2.701 194 T HA -0.277 4.076 4.350 0.006 0.000 0.265 194 T C 1.896 176.723 174.700 0.211 0.000 1.032 194 T CA 2.284 64.390 62.100 0.010 0.000 1.158 194 T CB -0.373 68.472 68.868 -0.038 0.000 0.854 194 T HN 0.283 nan 8.240 nan 0.000 0.463 195 A N 0.154 123.170 122.820 0.326 0.000 1.970 195 A HA -0.025 4.298 4.320 0.006 0.000 0.216 195 A C 2.748 180.581 177.584 0.414 0.000 1.170 195 A CA 1.396 53.704 52.037 0.452 0.000 0.645 195 A CB -1.052 18.206 19.000 0.430 0.000 0.816 195 A HN 0.796 nan 8.150 nan 0.000 0.447 196 C N -1.301 118.198 119.300 0.332 0.000 2.448 196 C HA 0.047 4.511 4.460 0.006 0.000 0.280 196 C C 2.258 177.427 174.990 0.299 0.000 1.398 196 C CA 0.704 59.891 59.018 0.282 0.000 1.774 196 C CB -1.666 25.915 27.740 -0.265 0.000 1.888 196 C HN 0.544 nan 8.230 nan 0.000 0.519 197 F N 1.430 121.425 119.950 0.076 0.000 1.999 197 F HA 0.020 4.550 4.527 0.005 0.000 0.293 197 F C 2.188 178.016 175.800 0.047 0.000 1.173 197 F CA 1.817 59.795 58.000 -0.037 0.000 1.162 197 F CB -1.315 37.517 39.000 -0.280 0.000 0.981 197 F HN 0.201 nan 8.300 nan 0.000 0.479 198 Y N 0.900 121.136 120.300 -0.106 0.000 2.271 198 Y HA -0.275 4.278 4.550 0.005 0.000 0.284 198 Y C 2.403 178.228 175.900 -0.124 0.000 1.189 198 Y CA 1.750 59.712 58.100 -0.230 0.000 1.229 198 Y CB -0.938 37.557 38.460 0.059 0.000 0.973 198 Y HN 0.218 nan 8.280 nan 0.000 0.537 199 L N -1.697 119.669 121.223 0.240 0.000 2.095 199 L HA -0.152 4.192 4.340 0.006 0.000 0.204 199 L C 2.621 179.670 176.870 0.298 0.000 1.080 199 L CA 0.864 55.904 54.840 0.333 0.000 0.759 199 L CB -0.713 41.658 42.059 0.520 0.000 0.914 199 L HN 0.215 nan 8.230 nan 0.000 0.439 200 A N 0.032 123.037 122.820 0.307 0.000 1.858 200 A HA -0.215 4.108 4.320 0.006 0.000 0.216 200 A C 2.078 179.719 177.584 0.095 0.000 1.190 200 A CA 1.524 53.680 52.037 0.198 0.000 0.617 200 A CB -0.465 18.738 19.000 0.338 0.000 0.827 200 A HN 0.402 nan 8.150 nan 0.000 0.443 201 E N -0.154 119.962 120.200 -0.141 0.000 2.026 201 E HA -0.248 4.105 4.350 0.006 0.000 0.206 201 E C 1.922 178.457 176.600 -0.109 0.000 1.028 201 E CA 1.654 57.850 56.400 -0.340 0.000 0.845 201 E CB -0.523 28.543 29.700 -1.058 0.000 0.772 201 E HN 0.660 nan 8.360 nan 0.000 0.462 202 I N 1.589 122.079 120.570 -0.133 0.000 2.182 202 I HA -0.374 3.800 4.170 0.006 0.000 0.248 202 I C 2.850 178.974 176.117 0.012 0.000 1.073 202 I CA 1.696 62.966 61.300 -0.050 0.000 1.335 202 I CB -0.732 37.245 38.000 -0.038 0.000 1.031 202 I HN 0.189 nan 8.210 nan 0.000 0.420 203 S N 1.110 116.844 115.700 0.056 0.000 2.382 203 S HA -0.183 4.291 4.470 0.006 0.000 0.228 203 S C 1.935 176.580 174.600 0.075 0.000 1.027 203 S CA 1.256 59.518 58.200 0.102 0.000 0.991 203 S CB -0.465 62.743 63.200 0.013 0.000 0.823 203 S HN 0.454 nan 8.310 nan 0.000 0.469 204 M N 0.964 120.611 119.600 0.079 0.000 2.562 204 M HA 0.222 4.705 4.480 0.006 0.000 0.257 204 M C 2.462 178.889 176.300 0.212 0.000 1.099 204 M CA 0.853 56.223 55.300 0.117 0.000 1.099 204 M CB -0.470 32.248 32.600 0.196 0.000 1.427 204 M HN 0.572 nan 8.290 nan 0.000 0.489 205 A N 0.598 123.528 122.820 0.184 0.000 1.861 205 A HA -0.018 4.305 4.320 0.006 0.000 0.212 205 A C 1.887 179.385 177.584 -0.144 0.000 1.199 205 A CA 0.891 52.913 52.037 -0.025 0.000 0.613 205 A CB -0.564 18.493 19.000 0.096 0.000 0.846 205 A HN 0.335 nan 8.150 nan 0.000 0.446 206 L N 0.403 121.519 121.223 -0.179 0.000 2.349 206 L HA -0.068 4.276 4.340 0.006 0.000 0.220 206 L C 2.413 179.116 176.870 -0.279 0.000 1.130 206 L CA 1.472 56.072 54.840 -0.401 0.000 0.791 206 L CB -0.746 40.904 42.059 -0.682 0.000 0.918 206 L HN 0.437 nan 8.230 nan 0.000 0.444 207 G N -2.395 106.399 108.800 -0.011 0.000 2.404 207 G HA2 -0.218 3.745 3.960 0.006 0.000 0.213 207 G HA3 -0.218 3.745 3.960 0.006 0.000 0.213 207 G C 1.516 176.506 174.900 0.150 0.000 1.189 207 G CA 0.609 45.796 45.100 0.145 0.000 0.796 207 G HN 0.473 nan 8.290 nan 0.000 0.532 208 H N 0.365 119.411 119.070 -0.040 0.000 2.287 208 H HA -0.113 4.447 4.556 0.006 0.000 0.292 208 H C 2.719 178.026 175.328 -0.034 0.000 1.068 208 H CA 1.515 57.533 56.048 -0.051 0.000 1.192 208 H CB -0.252 29.361 29.762 -0.247 0.000 1.360 208 H HN 0.174 nan 8.280 nan 0.000 0.516 209 L N -0.228 120.921 121.223 -0.124 0.000 2.119 209 L HA -0.372 3.972 4.340 0.006 0.000 0.226 209 L C 2.592 179.457 176.870 -0.009 0.000 1.093 209 L CA 2.050 56.796 54.840 -0.158 0.000 0.806 209 L CB -0.679 41.299 42.059 -0.135 0.000 0.902 209 L HN 0.545 nan 8.230 nan 0.000 0.444 210 H N -2.019 117.056 119.070 0.009 0.000 2.395 210 H HA -0.158 4.401 4.556 0.006 0.000 0.299 210 H C 2.290 177.645 175.328 0.045 0.000 1.070 210 H CA 0.772 56.844 56.048 0.040 0.000 1.356 210 H CB 0.193 30.014 29.762 0.099 0.000 1.401 210 H HN 0.337 nan 8.280 nan 0.000 0.524 211 Q N 1.722 121.637 119.800 0.191 0.000 2.291 211 Q HA -0.118 4.226 4.340 0.006 0.000 0.205 211 Q C 0.774 176.819 176.000 0.075 0.000 0.970 211 Q CA 1.135 57.014 55.803 0.125 0.000 0.876 211 Q CB 0.149 28.969 28.738 0.137 0.000 0.935 211 Q HN 0.412 nan 8.270 nan 0.000 0.455 212 K N -0.320 120.100 120.400 0.034 0.000 2.500 212 K HA 0.129 4.453 4.320 0.006 0.000 0.206 212 K C 0.380 176.978 176.600 -0.002 0.000 1.034 212 K CA 0.380 56.656 56.287 -0.019 0.000 1.179 212 K CB 0.102 32.528 32.500 -0.123 0.000 0.884 212 K HN 0.342 nan 8.250 nan 0.000 0.493 213 G N 2.065 110.891 108.800 0.043 0.000 2.341 213 G HA2 -0.230 3.733 3.960 0.006 0.000 0.292 213 G HA3 -0.230 3.733 3.960 0.006 0.000 0.292 213 G C -0.015 174.911 174.900 0.043 0.000 1.021 213 G CA 0.047 45.173 45.100 0.043 0.000 0.905 213 G HN 0.253 nan 8.290 nan 0.000 0.508 214 I N 1.437 122.051 120.570 0.073 0.000 2.382 214 I HA 0.420 4.593 4.170 0.006 0.000 0.285 214 I C 0.803 177.014 176.117 0.158 0.000 1.007 214 I CA -1.379 59.957 61.300 0.059 0.000 1.142 214 I CB 1.096 39.093 38.000 -0.005 0.000 1.289 214 I HN 0.326 nan 8.210 nan 0.000 0.453 215 I N 2.573 123.229 120.570 0.144 0.000 2.525 215 I HA 0.371 4.544 4.170 0.006 0.000 0.301 215 I C -0.071 176.113 176.117 0.111 0.000 0.992 215 I CA -0.547 60.871 61.300 0.197 0.000 1.162 215 I CB 1.995 40.090 38.000 0.158 0.000 1.332 215 I HN 0.434 nan 8.210 nan 0.000 0.458 216 Y N 4.229 124.507 120.300 -0.036 0.000 2.476 216 Y HA 0.148 4.702 4.550 0.005 0.000 0.283 216 Y C 1.896 177.744 175.900 -0.087 0.000 1.109 216 Y CA 0.896 58.947 58.100 -0.083 0.000 1.246 216 Y CB 0.153 38.500 38.460 -0.188 0.000 1.068 216 Y HN 0.816 nan 8.280 nan 0.000 0.552 217 R N -0.831 119.735 120.500 0.110 0.000 1.396 217 R HA -0.321 4.022 4.340 0.006 0.000 0.053 217 R C 1.194 177.551 176.300 0.096 0.000 0.951 217 R CA 2.152 58.273 56.100 0.034 0.000 1.960 217 R CB -1.670 28.599 30.300 -0.052 0.000 0.309 217 R HN 0.332 nan 8.270 nan 0.000 0.719 218 D N 0.310 120.820 120.400 0.182 0.000 2.196 218 D HA 0.022 4.666 4.640 0.006 0.000 0.228 218 D C 1.031 177.373 176.300 0.071 0.000 1.028 218 D CA 1.112 55.193 54.000 0.135 0.000 0.924 218 D CB -0.151 40.717 40.800 0.113 0.000 1.025 218 D HN 0.130 nan 8.370 nan 0.000 0.438 219 L N 1.161 122.391 121.223 0.011 0.000 3.678 219 L HA -0.229 4.115 4.340 0.006 0.000 0.425 219 L C -0.357 176.329 176.870 -0.305 0.000 1.240 219 L CA 0.609 55.244 54.840 -0.342 0.000 0.876 219 L CB -1.644 40.173 42.059 -0.403 0.000 1.766 219 L HN 0.032 nan 8.230 nan 0.000 0.917 220 K N 1.021 121.243 120.400 -0.298 0.000 2.344 220 K HA 0.115 4.438 4.320 0.006 0.000 0.260 220 K C -1.238 174.878 176.600 -0.806 0.000 0.988 220 K CA -0.302 55.621 56.287 -0.606 0.000 0.909 220 K CB -0.183 32.074 32.500 -0.406 0.000 0.968 220 K HN 0.204 nan 8.250 nan 0.000 0.505 221 P HA -0.086 nan 4.420 nan 0.000 0.242 221 P C 0.006 176.799 177.300 -0.846 0.000 1.197 221 P CA 1.018 63.050 63.100 -1.780 0.000 0.765 221 P CB 0.389 30.322 31.700 -2.946 0.000 0.936 222 E N 1.057 120.944 120.200 -0.520 0.000 2.075 222 E HA -0.046 4.307 4.350 0.006 0.000 0.190 222 E C 0.881 177.392 176.600 -0.147 0.000 0.969 222 E CA 0.853 57.109 56.400 -0.239 0.000 0.815 222 E CB -0.997 28.588 29.700 -0.192 0.000 0.776 222 E HN 0.520 nan 8.360 nan 0.000 0.457 223 N N 1.260 119.861 118.700 -0.165 0.000 2.802 223 N HA 0.103 4.847 4.740 0.006 0.000 0.288 223 N C -0.133 175.325 175.510 -0.087 0.000 1.268 223 N CA -0.016 52.977 53.050 -0.094 0.000 1.035 223 N CB -0.087 38.363 38.487 -0.061 0.000 1.353 223 N HN 0.076 nan 8.380 nan 0.000 0.522 224 I N -0.080 120.450 120.570 -0.067 0.000 2.493 224 I HA 0.362 4.535 4.170 0.006 0.000 0.279 224 I C -1.271 174.851 176.117 0.008 0.000 1.045 224 I CA -0.786 60.497 61.300 -0.028 0.000 1.106 224 I CB 0.798 38.798 38.000 0.000 0.000 1.216 224 I HN -0.004 nan 8.210 nan 0.000 0.459 225 M N 7.171 126.773 119.600 0.004 0.000 2.367 225 M HA 0.494 4.978 4.480 0.006 0.000 0.339 225 M C -0.450 175.863 176.300 0.022 0.000 1.177 225 M CA -0.624 54.675 55.300 -0.002 0.000 1.068 225 M CB 1.787 34.382 32.600 -0.009 0.000 1.602 225 M HN 0.492 nan 8.290 nan 0.000 0.457 226 L N 2.627 123.855 121.223 0.007 0.000 2.360 226 L HA 0.399 4.743 4.340 0.006 0.000 0.271 226 L C 0.358 177.253 176.870 0.042 0.000 1.057 226 L CA -0.876 54.002 54.840 0.064 0.000 0.803 226 L CB 1.205 43.303 42.059 0.064 0.000 1.207 226 L HN 0.740 nan 8.230 nan 0.000 0.445 227 N N -1.045 117.724 118.700 0.114 0.000 2.530 227 N HA 0.073 4.816 4.740 0.006 0.000 0.283 227 N C 0.699 176.285 175.510 0.126 0.000 1.238 227 N CA -0.394 52.714 53.050 0.098 0.000 0.971 227 N CB 0.295 38.870 38.487 0.147 0.000 1.195 227 N HN 0.525 nan 8.380 nan 0.000 0.583 228 H N -0.658 118.442 119.070 0.049 0.000 2.321 228 H HA -0.163 4.396 4.556 0.005 0.000 0.295 228 H C 1.478 176.863 175.328 0.095 0.000 1.102 228 H CA 2.555 58.638 56.048 0.058 0.000 1.266 228 H CB 0.273 30.066 29.762 0.051 0.000 1.363 228 H HN 0.630 nan 8.280 nan 0.000 0.492 229 Q N -1.409 118.571 119.800 0.301 0.000 2.170 229 Q HA -0.046 4.297 4.340 0.006 0.000 0.203 229 Q C 1.218 177.395 176.000 0.295 0.000 0.976 229 Q CA 1.000 56.983 55.803 0.299 0.000 0.858 229 Q CB 0.438 29.378 28.738 0.337 0.000 0.907 229 Q HN 0.751 nan 8.270 nan 0.000 0.433 230 G N -0.116 108.861 108.800 0.295 0.000 2.141 230 G HA2 -0.153 3.810 3.960 0.006 0.000 0.164 230 G HA3 -0.153 3.810 3.960 0.006 0.000 0.164 230 G C -0.203 174.846 174.900 0.248 0.000 1.009 230 G CA -0.415 44.817 45.100 0.220 0.000 0.677 230 G HN 0.333 nan 8.290 nan 0.000 0.508 231 H N -1.186 118.018 119.070 0.224 0.000 2.580 231 H HA 0.604 5.164 4.556 0.006 0.000 0.324 231 H C -0.105 175.328 175.328 0.174 0.000 1.436 231 H CA -0.409 55.780 56.048 0.235 0.000 1.464 231 H CB 1.831 31.755 29.762 0.269 0.000 1.752 231 H HN 0.040 nan 8.280 nan 0.000 0.726 232 V N 1.724 121.714 119.914 0.128 0.000 2.394 232 V HA 0.173 4.296 4.120 0.006 0.000 0.282 232 V C 0.026 176.193 176.094 0.121 0.000 1.031 232 V CA -0.420 61.909 62.300 0.048 0.000 0.881 232 V CB 1.139 32.888 31.823 -0.125 0.000 0.982 232 V HN 0.494 nan 8.190 nan 0.000 0.451 233 K N 4.846 125.325 120.400 0.132 0.000 2.559 233 K HA 0.429 4.752 4.320 0.006 0.000 0.249 233 K C -1.294 175.370 176.600 0.106 0.000 0.958 233 K CA -0.895 55.492 56.287 0.167 0.000 0.901 233 K CB 1.914 34.514 32.500 0.167 0.000 1.124 233 K HN 0.374 nan 8.250 nan 0.000 0.437 234 L N 2.045 123.334 121.223 0.109 0.000 2.490 234 L HA 0.048 4.391 4.340 0.006 0.000 0.274 234 L C 1.238 178.156 176.870 0.079 0.000 1.201 234 L CA 1.112 55.989 54.840 0.062 0.000 0.869 234 L CB 0.550 42.652 42.059 0.072 0.000 1.123 234 L HN 0.718 nan 8.230 nan 0.000 0.484 235 T N -0.583 113.956 114.554 -0.026 0.000 3.431 235 T HA 0.079 4.432 4.350 0.006 0.000 0.207 235 T C -0.391 174.238 174.700 -0.119 0.000 0.979 235 T CA -0.189 61.910 62.100 -0.001 0.000 1.141 235 T CB 0.093 68.970 68.868 0.014 0.000 1.278 235 T HN 0.502 nan 8.240 nan 0.000 0.334 236 D N 1.390 121.689 120.400 -0.168 0.000 2.336 236 D HA 0.350 4.994 4.640 0.006 0.000 0.249 236 D C -0.878 175.189 176.300 -0.389 0.000 1.213 236 D CA -0.163 53.750 54.000 -0.144 0.000 0.870 236 D CB -0.142 40.610 40.800 -0.080 0.000 1.076 236 D HN 0.083 nan 8.370 nan 0.000 0.483 237 F N 1.397 121.252 119.950 -0.159 0.000 2.377 237 F HA 0.661 5.191 4.527 0.005 0.000 0.335 237 F C 1.562 177.283 175.800 -0.132 0.000 1.099 237 F CA -0.528 57.323 58.000 -0.247 0.000 1.072 237 F CB 0.975 39.834 39.000 -0.234 0.000 1.417 237 F HN 0.291 nan 8.300 nan 0.000 0.495 256 T N 0.929 115.492 114.554 0.014 0.000 4.111 256 T HA 0.367 4.720 4.350 0.006 0.000 0.346 256 T C 0.739 175.491 174.700 0.087 0.000 0.893 256 T CA 0.072 62.198 62.100 0.043 0.000 1.011 256 T CB 0.506 69.401 68.868 0.045 0.000 1.094 256 T HN 0.885 nan 8.240 nan 0.000 0.467 257 I N 2.932 123.546 120.570 0.073 0.000 3.030 257 I HA 0.164 4.337 4.170 0.006 0.000 0.270 257 I C 1.639 177.819 176.117 0.105 0.000 1.211 257 I CA 0.771 62.121 61.300 0.084 0.000 1.479 257 I CB -0.900 37.132 38.000 0.052 0.000 1.105 257 I HN 0.813 nan 8.210 nan 0.000 0.447 258 E N 0.792 121.024 120.200 0.054 0.000 2.452 258 E HA -0.209 4.145 4.350 0.006 0.000 0.209 258 E C 0.132 176.539 176.600 -0.322 0.000 1.228 258 E CA 0.840 57.189 56.400 -0.086 0.000 0.968 258 E CB -0.757 28.834 29.700 -0.182 0.000 0.947 258 E HN 0.662 nan 8.360 nan 0.000 0.564 259 Y N 0.108 120.457 120.300 0.081 0.000 2.666 259 Y HA 0.250 4.804 4.550 0.006 0.000 0.260 259 Y C 0.691 176.701 175.900 0.184 0.000 1.089 259 Y CA -0.540 57.596 58.100 0.061 0.000 1.246 259 Y CB 0.659 39.088 38.460 -0.052 0.000 1.353 259 Y HN 0.077 nan 8.280 nan 0.000 0.558 260 M N -0.478 119.333 119.600 0.351 0.000 2.578 260 M HA 0.877 5.360 4.480 0.006 0.000 0.321 260 M C 0.038 176.459 176.300 0.201 0.000 1.182 260 M CA -1.155 54.320 55.300 0.292 0.000 0.965 260 M CB 1.621 34.301 32.600 0.134 0.000 1.694 260 M HN -0.037 nan 8.290 nan 0.000 0.461 261 A N 2.366 125.108 122.820 -0.131 0.000 2.475 261 A HA 0.377 4.701 4.320 0.006 0.000 0.239 261 A C -1.604 175.573 177.584 -0.678 0.000 1.087 261 A CA -1.003 50.441 52.037 -0.989 0.000 0.779 261 A CB -0.715 17.971 19.000 -0.523 0.000 1.036 261 A HN 0.813 nan 8.150 nan 0.000 0.506 262 P HA -0.226 nan 4.420 nan 0.000 0.213 262 P C 1.001 178.140 177.300 -0.270 0.000 1.170 262 P CA 1.711 64.533 63.100 -0.464 0.000 0.898 262 P CB -0.237 31.170 31.700 -0.487 0.000 0.787 263 E N -0.028 120.022 120.200 -0.251 0.000 2.492 263 E HA -0.154 4.199 4.350 0.006 0.000 0.204 263 E C 1.875 178.453 176.600 -0.036 0.000 1.073 263 E CA 0.854 57.184 56.400 -0.117 0.000 0.887 263 E CB -0.878 28.776 29.700 -0.077 0.000 0.813 263 E HN 0.360 nan 8.360 nan 0.000 0.562 264 I N 0.479 121.021 120.570 -0.047 0.000 2.726 264 I HA -0.126 4.047 4.170 0.006 0.000 0.243 264 I C 2.561 178.679 176.117 0.002 0.000 1.082 264 I CA 0.073 61.397 61.300 0.040 0.000 1.447 264 I CB -0.292 37.719 38.000 0.017 0.000 1.250 264 I HN -0.016 nan 8.210 nan 0.000 0.453 265 L N 1.066 122.265 121.223 -0.039 0.000 2.058 265 L HA -0.225 4.119 4.340 0.006 0.000 0.226 265 L C 1.506 178.358 176.870 -0.031 0.000 1.089 265 L CA 1.636 56.455 54.840 -0.034 0.000 0.799 265 L CB -0.843 41.182 42.059 -0.057 0.000 0.900 265 L HN 0.432 nan 8.230 nan 0.000 0.442 266 M N 0.071 119.642 119.600 -0.049 0.000 2.206 266 M HA 0.397 4.880 4.480 0.006 0.000 0.353 266 M C -0.310 175.966 176.300 -0.040 0.000 1.242 266 M CA -0.604 54.670 55.300 -0.043 0.000 1.179 266 M CB 0.737 33.305 32.600 -0.055 0.000 1.374 266 M HN -0.051 nan 8.290 nan 0.000 0.427 267 R N 1.442 121.927 120.500 -0.025 0.000 2.474 267 R HA -0.014 4.330 4.340 0.006 0.000 0.290 267 R C 0.533 176.783 176.300 -0.082 0.000 0.918 267 R CA 0.329 56.409 56.100 -0.034 0.000 1.130 267 R CB -0.018 30.260 30.300 -0.037 0.000 0.881 267 R HN 0.868 nan 8.270 nan 0.000 0.416 268 S N 1.350 116.976 115.700 -0.123 0.000 3.226 268 S HA 0.562 5.036 4.470 0.006 0.000 0.195 268 S C 0.257 174.760 174.600 -0.162 0.000 0.793 268 S CA 0.466 58.596 58.200 -0.116 0.000 0.816 268 S CB 0.599 63.757 63.200 -0.071 0.000 0.847 268 S HN 0.999 nan 8.310 nan 0.000 0.630 269 G N 0.329 109.010 108.800 -0.198 0.000 2.316 269 G HA2 0.450 4.413 3.960 0.006 0.000 0.468 269 G HA3 0.450 4.413 3.960 0.006 0.000 0.468 269 G C -1.603 173.192 174.900 -0.174 0.000 1.523 269 G CA -0.318 44.700 45.100 -0.136 0.000 0.972 269 G HN 1.028 nan 8.290 nan 0.000 0.667 270 H N -0.712 118.349 119.070 -0.014 0.000 2.976 270 H HA 0.403 4.963 4.556 0.006 0.000 0.207 270 H C 0.129 175.459 175.328 0.004 0.000 1.116 270 H CA 0.268 56.315 56.048 -0.001 0.000 1.650 270 H CB -0.815 28.947 29.762 -0.000 0.000 1.680 270 H HN 2.732 nan 8.280 nan 0.000 0.381 271 N N -0.556 118.218 118.700 0.124 0.000 4.480 271 N HA -0.103 4.641 4.740 0.006 0.000 0.366 271 N C 0.437 175.965 175.510 0.030 0.000 2.147 271 N CA 0.324 53.404 53.050 0.049 0.000 2.718 271 N CB -0.155 38.364 38.487 0.053 0.000 0.402 271 N HN 0.786 nan 8.380 nan 0.000 0.572 272 R N 0.651 121.107 120.500 -0.072 0.000 2.234 272 R HA -0.287 4.056 4.340 0.006 0.000 0.262 272 R C 2.071 178.458 176.300 0.146 0.000 1.150 272 R CA 3.265 59.269 56.100 -0.160 0.000 0.981 272 R CB -0.921 29.201 30.300 -0.297 0.000 0.899 272 R HN 0.748 nan 8.270 nan 0.000 0.458 273 A N 0.772 123.720 122.820 0.214 0.000 1.883 273 A HA -0.296 4.028 4.320 0.006 0.000 0.222 273 A C 2.309 180.058 177.584 0.275 0.000 1.339 273 A CA 2.552 54.773 52.037 0.306 0.000 0.692 273 A CB -1.212 17.901 19.000 0.188 0.000 0.845 273 A HN 0.178 nan 8.150 nan 0.000 0.467 274 V N 0.456 120.464 119.914 0.158 0.000 2.257 274 V HA -0.418 3.706 4.120 0.006 0.000 0.257 274 V C 2.291 178.481 176.094 0.160 0.000 1.077 274 V CA 2.734 65.110 62.300 0.127 0.000 1.063 274 V CB -1.163 30.686 31.823 0.043 0.000 0.664 274 V HN 0.615 nan 8.190 nan 0.000 0.450 275 D N -1.388 119.032 120.400 0.034 0.000 2.133 275 D HA -0.216 4.427 4.640 0.006 0.000 0.192 275 D C 1.884 178.092 176.300 -0.152 0.000 1.001 275 D CA 1.826 55.736 54.000 -0.150 0.000 0.844 275 D CB -0.300 40.277 40.800 -0.372 0.000 0.944 275 D HN 0.716 nan 8.370 nan 0.000 0.447 276 W N 0.353 121.778 121.300 0.209 0.000 2.453 276 W HA -0.025 4.638 4.660 0.006 0.000 0.289 276 W C 2.412 179.042 176.519 0.185 0.000 1.215 276 W CA -0.173 57.275 57.345 0.171 0.000 1.297 276 W CB -0.648 28.911 29.460 0.165 0.000 1.113 276 W HN 0.070 nan 8.180 nan 0.000 0.551 277 W N 1.767 123.212 121.300 0.241 0.000 2.301 277 W HA -0.300 4.363 4.660 0.006 0.000 0.325 277 W C 1.837 178.416 176.519 0.100 0.000 1.250 277 W CA 2.540 59.973 57.345 0.146 0.000 1.261 277 W CB -1.085 28.444 29.460 0.114 0.000 1.157 277 W HN -0.210 nan 8.180 nan 0.000 0.473 278 S N 1.512 117.410 115.700 0.330 0.000 2.402 278 S HA -0.257 4.216 4.470 0.006 0.000 0.233 278 S C 1.697 176.315 174.600 0.030 0.000 1.030 278 S CA 1.673 59.978 58.200 0.175 0.000 1.003 278 S CB -0.811 62.475 63.200 0.142 0.000 0.813 278 S HN 0.307 nan 8.310 nan 0.000 0.477 279 L N 1.946 123.202 121.223 0.055 0.000 2.093 279 L HA 0.085 4.429 4.340 0.006 0.000 0.208 279 L C 2.256 179.149 176.870 0.038 0.000 1.085 279 L CA 1.639 56.523 54.840 0.074 0.000 0.755 279 L CB -1.333 40.853 42.059 0.213 0.000 0.904 279 L HN 0.283 nan 8.230 nan 0.000 0.435 280 G N -0.664 108.107 108.800 -0.049 0.000 2.628 280 G HA2 -0.388 3.575 3.960 0.006 0.000 0.217 280 G HA3 -0.388 3.575 3.960 0.006 0.000 0.217 280 G C 1.649 176.456 174.900 -0.154 0.000 1.240 280 G CA 1.403 46.407 45.100 -0.160 0.000 0.792 280 G HN 0.631 nan 8.290 nan 0.000 0.593 281 A N 0.577 123.224 122.820 -0.288 0.000 1.909 281 A HA -0.175 4.148 4.320 0.006 0.000 0.221 281 A C 2.510 180.155 177.584 0.102 0.000 1.223 281 A CA 2.012 53.920 52.037 -0.215 0.000 0.658 281 A CB -0.747 18.133 19.000 -0.201 0.000 0.831 281 A HN 0.414 nan 8.150 nan 0.000 0.462 282 L N -1.492 119.835 121.223 0.174 0.000 1.944 282 L HA -0.304 4.039 4.340 0.006 0.000 0.218 282 L C 2.905 179.903 176.870 0.213 0.000 1.075 282 L CA 2.376 57.335 54.840 0.198 0.000 0.767 282 L CB -0.540 41.593 42.059 0.122 0.000 0.890 282 L HN 0.707 nan 8.230 nan 0.000 0.434 283 M N -1.253 118.432 119.600 0.141 0.000 2.073 283 M HA -0.344 4.139 4.480 0.006 0.000 0.258 283 M C 2.457 178.797 176.300 0.066 0.000 1.070 283 M CA 2.208 57.566 55.300 0.097 0.000 1.103 283 M CB -0.544 32.051 32.600 -0.008 0.000 1.321 283 M HN 0.216 nan 8.290 nan 0.000 0.405 284 Y N 0.924 121.160 120.300 -0.105 0.000 2.114 284 Y HA -0.343 4.210 4.550 0.006 0.000 0.282 284 Y C 1.930 177.782 175.900 -0.079 0.000 1.165 284 Y CA 2.583 60.595 58.100 -0.147 0.000 1.148 284 Y CB -0.439 37.872 38.460 -0.248 0.000 0.972 284 Y HN 0.556 nan 8.280 nan 0.000 0.504 285 D N -0.906 119.612 120.400 0.197 0.000 2.347 285 D HA -0.131 4.512 4.640 0.006 0.000 0.215 285 D C 1.929 178.285 176.300 0.092 0.000 0.976 285 D CA 0.834 54.928 54.000 0.157 0.000 0.884 285 D CB -0.085 40.861 40.800 0.243 0.000 0.915 285 D HN 0.437 nan 8.370 nan 0.000 0.526 286 M N -0.623 119.032 119.600 0.091 0.000 2.160 286 M HA 0.034 4.518 4.480 0.006 0.000 0.264 286 M C 1.641 177.919 176.300 -0.036 0.000 1.073 286 M CA 0.969 56.265 55.300 -0.007 0.000 1.142 286 M CB 0.108 32.789 32.600 0.135 0.000 1.358 286 M HN 0.102 nan 8.290 nan 0.000 0.422 287 L N -1.125 120.089 121.223 -0.014 0.000 2.554 287 L HA 0.085 4.428 4.340 0.006 0.000 0.226 287 L C 0.072 176.924 176.870 -0.029 0.000 1.137 287 L CA 0.216 55.059 54.840 0.006 0.000 0.863 287 L CB -0.478 41.568 42.059 -0.021 0.000 0.985 287 L HN 0.100 nan 8.230 nan 0.000 0.451 288 T N -0.685 113.787 114.554 -0.136 0.000 2.881 288 T HA 0.314 4.667 4.350 0.006 0.000 0.290 288 T C 1.067 175.727 174.700 -0.067 0.000 1.000 288 T CA -0.322 61.701 62.100 -0.129 0.000 0.978 288 T CB 2.078 70.708 68.868 -0.396 0.000 0.997 288 T HN 0.149 nan 8.240 nan 0.000 0.443 289 G N 1.591 110.373 108.800 -0.030 0.000 2.568 289 G HA2 0.239 4.203 3.960 0.006 0.000 0.220 289 G HA3 0.239 4.203 3.960 0.006 0.000 0.220 289 G C 0.457 175.361 174.900 0.007 0.000 1.104 289 G CA 0.841 45.927 45.100 -0.023 0.000 0.738 289 G HN 1.032 nan 8.290 nan 0.000 0.574 290 A N -1.068 121.770 122.820 0.031 0.000 2.602 290 A HA 0.771 5.095 4.320 0.006 0.000 0.290 290 A C -2.805 174.829 177.584 0.085 0.000 1.114 290 A CA -1.272 50.797 52.037 0.053 0.000 0.683 290 A CB 1.199 20.220 19.000 0.035 0.000 1.281 290 A HN -0.037 nan 8.150 nan 0.000 0.416 291 P HA 0.216 nan 4.420 nan 0.000 0.271 291 P C -2.167 174.974 177.300 -0.265 0.000 1.244 291 P CA -0.737 62.228 63.100 -0.225 0.000 0.793 291 P CB -0.019 31.346 31.700 -0.557 0.000 0.984 292 P HA 0.060 nan 4.420 nan 0.000 0.225 292 P C -0.355 176.397 177.300 -0.914 0.000 1.156 292 P CA 1.427 63.735 63.100 -1.321 0.000 0.787 292 P CB 0.025 30.520 31.700 -2.007 0.000 0.802 293 F N -0.830 118.976 119.950 -0.240 0.000 2.569 293 F HA 0.533 5.063 4.527 0.006 0.000 0.312 293 F C 0.750 176.488 175.800 -0.104 0.000 1.109 293 F CA -0.575 57.348 58.000 -0.128 0.000 0.919 293 F CB 1.404 40.361 39.000 -0.072 0.000 1.211 293 F HN -0.232 nan 8.300 nan 0.000 0.446 294 T N -1.288 113.343 114.554 0.127 0.000 2.651 294 T HA 0.804 5.157 4.350 0.006 0.000 0.279 294 T C -0.254 174.471 174.700 0.042 0.000 1.447 294 T CA -0.612 61.519 62.100 0.052 0.000 1.056 294 T CB 0.818 69.696 68.868 0.016 0.000 1.904 294 T HN 1.734 nan 8.240 nan 0.000 0.437 295 G N 1.080 109.895 108.800 0.026 0.000 2.640 295 G HA2 0.306 4.269 3.960 0.006 0.000 0.686 295 G HA3 0.306 4.269 3.960 0.006 0.000 0.686 295 G C -0.655 174.252 174.900 0.012 0.000 1.229 295 G CA -0.154 44.958 45.100 0.020 0.000 0.796 295 G HN 1.281 nan 8.290 nan 0.000 0.654 296 E N 0.334 120.540 120.200 0.009 0.000 2.614 296 E HA 0.369 4.722 4.350 0.006 0.000 0.321 296 E C 0.314 176.916 176.600 0.004 0.000 1.354 296 E CA 0.198 56.602 56.400 0.007 0.000 1.469 296 E CB -0.104 29.599 29.700 0.006 0.000 1.197 296 E HN 0.627 nan 8.360 nan 0.000 0.497 297 N N 0.229 118.931 118.700 0.004 0.000 3.126 297 N HA 0.036 4.780 4.740 0.006 0.000 0.233 297 N C 0.082 175.592 175.510 0.001 0.000 1.069 297 N CA -0.663 52.388 53.050 0.001 0.000 1.071 297 N CB 0.655 39.141 38.487 -0.002 0.000 1.683 297 N HN -0.027 nan 8.380 nan 0.000 0.586 298 R N 1.425 121.925 120.500 -0.000 0.000 2.120 298 R HA -0.101 4.242 4.340 0.006 0.000 0.234 298 R C 1.709 178.006 176.300 -0.004 0.000 1.123 298 R CA 1.423 57.523 56.100 -0.000 0.000 0.975 298 R CB -0.259 30.040 30.300 -0.001 0.000 0.866 298 R HN 0.510 nan 8.270 nan 0.000 0.446 299 K N 1.231 121.627 120.400 -0.007 0.000 1.967 299 K HA -0.120 4.203 4.320 0.006 0.000 0.212 299 K C 1.875 178.465 176.600 -0.017 0.000 1.044 299 K CA 1.746 58.026 56.287 -0.013 0.000 0.942 299 K CB -0.360 32.133 32.500 -0.012 0.000 0.726 299 K HN -0.200 nan 8.250 nan 0.000 0.440 300 K N -0.108 120.284 120.400 -0.014 0.000 2.103 300 K HA -0.076 4.248 4.320 0.006 0.000 0.207 300 K C 2.029 178.617 176.600 -0.019 0.000 1.048 300 K CA 1.947 58.223 56.287 -0.018 0.000 0.930 300 K CB -0.643 31.851 32.500 -0.010 0.000 0.716 300 K HN 0.309 nan 8.250 nan 0.000 0.444 301 T N 0.856 115.407 114.554 -0.006 0.000 2.652 301 T HA -0.137 4.216 4.350 0.006 0.000 0.267 301 T C 1.725 176.420 174.700 -0.008 0.000 1.039 301 T CA 1.568 63.671 62.100 0.005 0.000 1.153 301 T CB -0.224 68.653 68.868 0.015 0.000 0.863 301 T HN 0.141 nan 8.240 nan 0.000 0.428 302 I N 0.850 121.411 120.570 -0.015 0.000 2.127 302 I HA -0.225 3.948 4.170 0.006 0.000 0.241 302 I C 2.471 178.550 176.117 -0.064 0.000 1.075 302 I CA 1.615 62.898 61.300 -0.029 0.000 1.334 302 I CB -0.444 37.541 38.000 -0.026 0.000 1.040 302 I HN 0.207 nan 8.210 nan 0.000 0.405 303 D N 0.694 121.057 120.400 -0.063 0.000 2.149 303 D HA -0.266 4.378 4.640 0.006 0.000 0.194 303 D C 2.086 178.307 176.300 -0.131 0.000 1.001 303 D CA 1.464 55.414 54.000 -0.082 0.000 0.849 303 D CB -0.008 40.755 40.800 -0.060 0.000 0.939 303 D HN 0.074 nan 8.370 nan 0.000 0.449 304 K N -0.256 120.062 120.400 -0.137 0.000 2.155 304 K HA 0.016 4.340 4.320 0.006 0.000 0.203 304 K C 1.978 178.271 176.600 -0.511 0.000 1.052 304 K CA 0.610 56.761 56.287 -0.226 0.000 0.948 304 K CB -0.086 32.346 32.500 -0.113 0.000 0.728 304 K HN 0.184 nan 8.250 nan 0.000 0.448 305 I N 0.409 120.755 120.570 -0.373 0.000 2.113 305 I HA -0.287 3.886 4.170 0.006 0.000 0.238 305 I C 1.814 177.706 176.117 -0.374 0.000 1.070 305 I CA 1.223 62.271 61.300 -0.420 0.000 1.332 305 I CB -0.216 37.768 38.000 -0.027 0.000 1.044 305 I HN 0.115 nan 8.210 nan 0.000 0.402 306 L N 0.155 121.235 121.223 -0.238 0.000 2.275 306 L HA -0.126 4.218 4.340 0.006 0.000 0.215 306 L C 1.273 178.034 176.870 -0.182 0.000 1.119 306 L CA 1.174 55.899 54.840 -0.191 0.000 0.790 306 L CB -0.391 41.585 42.059 -0.138 0.000 0.919 306 L HN 0.057 nan 8.230 nan 0.000 0.443 307 K N 0.986 121.256 120.400 -0.218 0.000 2.291 307 K HA 0.186 4.510 4.320 0.006 0.000 0.242 307 K C -0.328 176.089 176.600 -0.304 0.000 1.098 307 K CA -0.446 55.726 56.287 -0.190 0.000 1.036 307 K CB 0.215 32.630 32.500 -0.141 0.000 1.655 307 K HN 0.265 nan 8.250 nan 0.000 0.432 308 C N 2.188 121.325 119.300 -0.272 0.000 2.615 308 C HA 0.296 4.760 4.460 0.006 0.000 0.503 308 C C -0.005 175.002 174.990 0.029 0.000 1.039 308 C CA -1.349 57.456 59.018 -0.355 0.000 1.226 308 C CB -1.635 26.162 27.740 0.094 0.000 1.447 308 C HN 0.490 nan 8.230 nan 0.000 0.572 309 K N 1.805 122.208 120.400 0.006 0.000 2.167 309 K HA 0.234 4.557 4.320 0.006 0.000 0.275 309 K C -0.098 176.639 176.600 0.229 0.000 1.103 309 K CA -0.357 55.995 56.287 0.108 0.000 0.963 309 K CB 0.326 32.859 32.500 0.055 0.000 1.243 309 K HN 0.533 nan 8.250 nan 0.000 0.407 310 L N 3.889 125.231 121.223 0.198 0.000 2.600 310 L HA 0.031 4.375 4.340 0.006 0.000 0.278 310 L C -0.319 176.590 176.870 0.065 0.000 1.139 310 L CA 0.158 55.071 54.840 0.123 0.000 0.933 310 L CB -0.675 41.417 42.059 0.055 0.000 1.266 310 L HN 0.431 nan 8.230 nan 0.000 0.471 311 N N 4.997 123.734 118.700 0.061 0.000 2.408 311 N HA 0.269 5.013 4.740 0.006 0.000 0.257 311 N C -0.973 174.587 175.510 0.085 0.000 1.064 311 N CA -0.101 52.988 53.050 0.064 0.000 0.952 311 N CB 0.386 38.921 38.487 0.080 0.000 1.093 311 N HN 0.601 nan 8.380 nan 0.000 0.490 312 L N 4.430 125.681 121.223 0.047 0.000 2.343 312 L HA 0.565 4.908 4.340 0.006 0.000 0.275 312 L C -1.657 175.161 176.870 -0.087 0.000 1.056 312 L CA -1.859 52.988 54.840 0.011 0.000 0.804 312 L CB 1.155 43.198 42.059 -0.027 0.000 1.203 312 L HN 0.484 nan 8.230 nan 0.000 0.440 313 P HA 0.165 nan 4.420 nan 0.000 0.274 313 P C -2.162 174.942 177.300 -0.326 0.000 1.256 313 P CA -1.037 61.812 63.100 -0.419 0.000 0.795 313 P CB 0.128 31.174 31.700 -1.090 0.000 1.038 314 P HA -0.081 nan 4.420 nan 0.000 0.217 314 P C 1.157 178.417 177.300 -0.066 0.000 1.153 314 P CA 1.320 64.377 63.100 -0.071 0.000 0.843 314 P CB -0.329 31.399 31.700 0.046 0.000 0.794 315 Y N -0.486 119.801 120.300 -0.022 0.000 2.632 315 Y HA 0.212 4.765 4.550 0.006 0.000 0.301 315 Y C 0.950 176.841 175.900 -0.016 0.000 1.172 315 Y CA -0.601 57.489 58.100 -0.017 0.000 1.328 315 Y CB -1.699 36.748 38.460 -0.021 0.000 1.016 315 Y HN -0.237 nan 8.280 nan 0.000 0.529 316 L N 2.644 123.752 121.223 -0.192 0.000 2.410 316 L HA 0.144 4.488 4.340 0.006 0.000 0.273 316 L C 1.113 177.976 176.870 -0.012 0.000 1.152 316 L CA -0.292 54.487 54.840 -0.101 0.000 0.855 316 L CB 0.545 42.477 42.059 -0.212 0.000 1.129 316 L HN 0.330 nan 8.230 nan 0.000 0.463 317 T N -0.759 113.821 114.554 0.044 0.000 2.788 317 T HA -0.098 4.256 4.350 0.006 0.000 0.333 317 T C 0.857 175.582 174.700 0.042 0.000 1.090 317 T CA -0.149 61.985 62.100 0.056 0.000 1.094 317 T CB 0.873 69.793 68.868 0.087 0.000 0.999 317 T HN 0.670 nan 8.240 nan 0.000 0.549 318 Q N 1.257 121.085 119.800 0.046 0.000 2.014 318 Q HA -0.217 4.126 4.340 0.006 0.000 0.207 318 Q C 2.265 178.311 176.000 0.076 0.000 0.993 318 Q CA 2.681 58.510 55.803 0.045 0.000 0.850 318 Q CB -0.550 28.212 28.738 0.041 0.000 0.916 318 Q HN 0.884 nan 8.270 nan 0.000 0.417 319 E N 0.491 120.770 120.200 0.131 0.000 2.048 319 E HA -0.297 4.056 4.350 0.006 0.000 0.202 319 E C 1.983 178.666 176.600 0.139 0.000 1.021 319 E CA 1.620 58.172 56.400 0.254 0.000 0.825 319 E CB -1.174 28.721 29.700 0.325 0.000 0.756 319 E HN 0.450 nan 8.360 nan 0.000 0.454 320 A N 2.058 124.929 122.820 0.084 0.000 1.927 320 A HA -0.256 4.067 4.320 0.006 0.000 0.220 320 A C 2.339 179.798 177.584 -0.210 0.000 1.185 320 A CA 2.224 54.120 52.037 -0.234 0.000 0.639 320 A CB -0.591 18.350 19.000 -0.098 0.000 0.820 320 A HN 0.191 nan 8.150 nan 0.000 0.451 321 R N -1.020 119.432 120.500 -0.080 0.000 2.073 321 R HA -0.103 4.240 4.340 0.006 0.000 0.229 321 R C 1.951 178.241 176.300 -0.017 0.000 1.120 321 R CA 1.250 57.313 56.100 -0.061 0.000 0.967 321 R CB -0.530 29.746 30.300 -0.040 0.000 0.862 321 R HN 0.644 nan 8.270 nan 0.000 0.436 322 D N 1.222 121.655 120.400 0.056 0.000 2.097 322 D HA -0.158 4.485 4.640 0.006 0.000 0.195 322 D C 1.909 178.308 176.300 0.165 0.000 0.989 322 D CA 0.875 54.958 54.000 0.137 0.000 0.827 322 D CB -0.031 40.899 40.800 0.218 0.000 0.966 322 D HN -0.015 nan 8.370 nan 0.000 0.456 323 L N 0.739 122.022 121.223 0.100 0.000 1.971 323 L HA -0.179 4.164 4.340 0.006 0.000 0.215 323 L C 2.656 179.470 176.870 -0.093 0.000 1.072 323 L CA 1.587 56.339 54.840 -0.147 0.000 0.758 323 L CB -0.938 40.755 42.059 -0.609 0.000 0.889 323 L HN 0.139 nan 8.230 nan 0.000 0.433 324 L N -0.680 120.456 121.223 -0.145 0.000 1.997 324 L HA -0.346 3.998 4.340 0.006 0.000 0.216 324 L C 2.661 179.492 176.870 -0.064 0.000 1.074 324 L CA 1.946 56.718 54.840 -0.112 0.000 0.763 324 L CB -0.594 41.413 42.059 -0.087 0.000 0.890 324 L HN 0.311 nan 8.230 nan 0.000 0.434 325 K N -0.400 119.986 120.400 -0.023 0.000 2.281 325 K HA -0.195 4.128 4.320 0.006 0.000 0.203 325 K C 2.029 178.651 176.600 0.036 0.000 1.046 325 K CA 1.240 57.532 56.287 0.008 0.000 0.938 325 K CB 0.078 32.592 32.500 0.023 0.000 0.737 325 K HN 0.279 nan 8.250 nan 0.000 0.458 326 K N -0.075 120.352 120.400 0.045 0.000 2.284 326 K HA 0.102 4.425 4.320 0.006 0.000 0.198 326 K C 1.883 178.530 176.600 0.078 0.000 1.048 326 K CA 0.173 56.502 56.287 0.071 0.000 0.987 326 K CB 0.342 32.903 32.500 0.101 0.000 0.800 326 K HN 0.059 nan 8.250 nan 0.000 0.486 327 L N 0.570 121.822 121.223 0.049 0.000 2.068 327 L HA -0.032 4.311 4.340 0.006 0.000 0.204 327 L C 1.656 178.580 176.870 0.090 0.000 1.076 327 L CA 0.930 55.818 54.840 0.079 0.000 0.753 327 L CB -0.131 41.945 42.059 0.029 0.000 0.910 327 L HN 0.127 nan 8.230 nan 0.000 0.439 328 L N 0.230 121.430 121.223 -0.039 0.000 2.672 328 L HA 0.054 4.398 4.340 0.006 0.000 0.236 328 L C 0.427 177.469 176.870 0.286 0.000 1.186 328 L CA 0.009 54.757 54.840 -0.153 0.000 0.977 328 L CB -0.431 41.349 42.059 -0.465 0.000 1.203 328 L HN 0.104 nan 8.230 nan 0.000 0.448 329 K N 0.864 121.442 120.400 0.297 0.000 2.412 329 K HA 0.016 4.339 4.320 0.006 0.000 0.281 329 K C 1.221 178.026 176.600 0.342 0.000 1.027 329 K CA -0.136 56.315 56.287 0.275 0.000 0.989 329 K CB 0.995 33.597 32.500 0.171 0.000 0.935 329 K HN 0.096 nan 8.250 nan 0.000 0.475 330 R N 3.094 123.749 120.500 0.257 0.000 2.096 330 R HA -0.159 4.184 4.340 0.006 0.000 0.235 330 R C 0.312 176.638 176.300 0.043 0.000 1.127 330 R CA 1.157 57.331 56.100 0.124 0.000 0.968 330 R CB 0.012 30.354 30.300 0.069 0.000 0.861 330 R HN 0.665 nan 8.270 nan 0.000 0.440 331 N N 0.051 118.791 118.700 0.066 0.000 2.442 331 N HA 0.027 4.770 4.740 0.006 0.000 0.265 331 N C 0.553 176.105 175.510 0.070 0.000 1.138 331 N CA 0.265 53.341 53.050 0.044 0.000 0.956 331 N CB 1.486 39.997 38.487 0.040 0.000 1.067 331 N HN 0.248 nan 8.380 nan 0.000 0.474 332 A N 4.671 127.524 122.820 0.053 0.000 1.845 332 A HA -0.155 4.169 4.320 0.006 0.000 0.215 332 A C 2.203 179.840 177.584 0.088 0.000 1.195 332 A CA 1.876 53.964 52.037 0.086 0.000 0.616 332 A CB -1.138 17.901 19.000 0.065 0.000 0.832 332 A HN 0.840 nan 8.150 nan 0.000 0.443 333 A N 0.025 122.881 122.820 0.059 0.000 1.958 333 A HA -0.160 4.163 4.320 0.006 0.000 0.221 333 A C 2.169 179.784 177.584 0.051 0.000 1.178 333 A CA 2.545 54.612 52.037 0.050 0.000 0.642 333 A CB -0.834 18.186 19.000 0.033 0.000 0.816 333 A HN 1.128 nan 8.150 nan 0.000 0.453 334 S N -1.830 113.904 115.700 0.057 0.000 2.568 334 S HA 0.289 4.762 4.470 0.006 0.000 0.232 334 S C 0.509 175.151 174.600 0.070 0.000 0.975 334 S CA -0.408 57.824 58.200 0.052 0.000 0.949 334 S CB -0.137 63.090 63.200 0.045 0.000 0.829 334 S HN 0.531 nan 8.310 nan 0.000 0.479 335 R N 1.796 122.355 120.500 0.098 0.000 2.401 335 R HA 0.233 4.577 4.340 0.006 0.000 0.299 335 R C -0.108 176.235 176.300 0.071 0.000 1.064 335 R CA -0.626 55.551 56.100 0.129 0.000 1.000 335 R CB 0.130 30.554 30.300 0.208 0.000 0.973 335 R HN 0.342 nan 8.270 nan 0.000 0.438 336 L N 5.179 126.429 121.223 0.046 0.000 2.578 336 L HA 0.109 4.452 4.340 0.006 0.000 0.279 336 L C 1.094 177.861 176.870 -0.171 0.000 1.227 336 L CA 2.159 56.981 54.840 -0.029 0.000 0.900 336 L CB 0.701 42.766 42.059 0.009 0.000 1.144 336 L HN 0.960 nan 8.230 nan 0.000 0.496 337 G N 2.650 111.277 108.800 -0.290 0.000 2.238 337 G HA2 -0.223 3.740 3.960 0.006 0.000 0.217 337 G HA3 -0.223 3.740 3.960 0.006 0.000 0.217 337 G C 0.844 175.524 174.900 -0.368 0.000 0.996 337 G CA 0.289 44.978 45.100 -0.685 0.000 0.632 337 G HN 1.297 nan 8.290 nan 0.000 0.503 338 A N 0.909 123.678 122.820 -0.085 0.000 2.016 338 A HA 0.554 4.877 4.320 0.006 0.000 0.217 338 A C 2.092 179.692 177.584 0.027 0.000 1.162 338 A CA 1.895 53.970 52.037 0.063 0.000 0.662 338 A CB -0.757 18.297 19.000 0.089 0.000 0.812 338 A HN 1.932 nan 8.150 nan 0.000 0.450 339 G N -0.140 108.651 108.800 -0.015 0.000 2.855 339 G HA2 0.204 4.167 3.960 0.006 0.000 0.248 339 G HA3 0.204 4.167 3.960 0.006 0.000 0.248 339 G C -0.861 174.042 174.900 0.004 0.000 1.243 339 G CA 0.079 45.175 45.100 -0.007 0.000 0.881 339 G HN 0.250 nan 8.290 nan 0.000 0.598 340 P HA -0.017 nan 4.420 nan 0.000 0.230 340 P C 1.422 178.732 177.300 0.016 0.000 1.158 340 P CA 1.333 64.442 63.100 0.015 0.000 0.769 340 P CB 0.108 31.816 31.700 0.013 0.000 0.807 341 G N -1.028 107.772 108.800 -0.001 0.000 2.838 341 G HA2 -0.016 3.947 3.960 0.006 0.000 0.210 341 G HA3 -0.016 3.947 3.960 0.006 0.000 0.210 341 G C 0.320 175.207 174.900 -0.022 0.000 1.153 341 G CA 0.519 45.613 45.100 -0.009 0.000 0.778 341 G HN 0.227 nan 8.290 nan 0.000 0.539 342 D N -0.406 119.979 120.400 -0.026 0.000 3.215 342 D HA -0.325 4.318 4.640 0.006 0.000 0.194 342 D C 1.967 178.180 176.300 -0.145 0.000 1.369 342 D CA 2.209 56.219 54.000 0.017 0.000 1.068 342 D CB -1.011 39.909 40.800 0.201 0.000 0.604 342 D HN 0.452 nan 8.370 nan 0.000 0.683 343 A N -0.366 122.480 122.820 0.043 0.000 2.245 343 A HA 0.048 4.372 4.320 0.006 0.000 0.217 343 A C 2.078 179.539 177.584 -0.204 0.000 1.171 343 A CA 2.669 54.647 52.037 -0.099 0.000 0.688 343 A CB -1.247 17.877 19.000 0.208 0.000 0.781 343 A HN 0.622 nan 8.150 nan 0.000 0.479 344 G N -0.231 108.486 108.800 -0.138 0.000 2.464 344 G HA2 -0.200 3.764 3.960 0.006 0.000 0.214 344 G HA3 -0.200 3.764 3.960 0.006 0.000 0.214 344 G C 1.318 176.156 174.900 -0.102 0.000 1.218 344 G CA 0.840 45.870 45.100 -0.117 0.000 0.794 344 G HN 0.639 nan 8.290 nan 0.000 0.542 345 E N 0.016 120.148 120.200 -0.114 0.000 2.055 345 E HA -0.201 4.153 4.350 0.006 0.000 0.209 345 E C 2.716 179.284 176.600 -0.055 0.000 1.036 345 E CA 1.629 57.979 56.400 -0.082 0.000 0.849 345 E CB -0.577 29.049 29.700 -0.122 0.000 0.767 345 E HN 0.223 nan 8.360 nan 0.000 0.461 346 V N 1.414 121.210 119.914 -0.198 0.000 2.231 346 V HA -0.347 3.776 4.120 0.006 0.000 0.250 346 V C 2.398 178.566 176.094 0.125 0.000 1.058 346 V CA 2.348 64.595 62.300 -0.087 0.000 1.022 346 V CB -0.695 30.914 31.823 -0.356 0.000 0.640 346 V HN 0.321 nan 8.190 nan 0.000 0.445 347 Q N -0.634 119.131 119.800 -0.058 0.000 2.308 347 Q HA -0.196 4.147 4.340 0.006 0.000 0.209 347 Q C 2.261 178.527 176.000 0.442 0.000 0.985 347 Q CA 1.542 57.360 55.803 0.025 0.000 0.881 347 Q CB -0.373 28.036 28.738 -0.549 0.000 0.917 347 Q HN 0.735 nan 8.270 nan 0.000 0.443 348 A N 0.614 123.605 122.820 0.285 0.000 1.929 348 A HA -0.128 4.196 4.320 0.006 0.000 0.216 348 A C 1.018 178.813 177.584 0.351 0.000 1.176 348 A CA 0.320 52.530 52.037 0.289 0.000 0.628 348 A CB -0.514 18.578 19.000 0.154 0.000 0.816 348 A HN 0.377 nan 8.150 nan 0.000 0.444 349 H N 1.494 120.724 119.070 0.266 0.000 3.038 349 H HA 0.031 4.590 4.556 0.006 0.000 0.338 349 H C -1.972 173.499 175.328 0.239 0.000 1.041 349 H CA -0.987 55.196 56.048 0.225 0.000 1.394 349 H CB 0.861 30.760 29.762 0.228 0.000 1.357 349 H HN 0.099 nan 8.280 nan 0.000 0.600 350 P HA -0.091 nan 4.420 nan 0.000 0.259 350 P C 1.081 178.567 177.300 0.309 0.000 1.307 350 P CA 0.435 63.708 63.100 0.288 0.000 0.768 350 P CB -0.687 31.056 31.700 0.072 0.000 1.199 351 F N -0.175 119.924 119.950 0.247 0.000 2.456 351 F HA 0.088 4.618 4.527 0.006 0.000 0.298 351 F C 0.991 176.576 175.800 -0.359 0.000 1.104 351 F CA 0.767 58.608 58.000 -0.265 0.000 1.435 351 F CB 0.003 38.573 39.000 -0.716 0.000 1.078 351 F HN -0.275 nan 8.300 nan 0.000 0.546 352 F N 1.108 121.053 119.950 -0.008 0.000 2.684 352 F HA 0.265 4.795 4.527 0.006 0.000 0.298 352 F C 1.599 177.264 175.800 -0.225 0.000 1.120 352 F CA -0.411 57.505 58.000 -0.139 0.000 1.332 352 F CB -0.420 38.642 39.000 0.104 0.000 0.986 352 F HN -0.124 nan 8.300 nan 0.000 0.524 353 R N -1.180 119.248 120.500 -0.120 0.000 2.193 353 R HA -0.087 4.257 4.340 0.006 0.000 0.229 353 R C 0.633 176.801 176.300 -0.220 0.000 1.110 353 R CA 1.207 57.202 56.100 -0.175 0.000 0.988 353 R CB -0.654 29.504 30.300 -0.237 0.000 0.871 353 R HN 0.274 nan 8.270 nan 0.000 0.458 354 H N 0.111 119.094 119.070 -0.146 0.000 2.538 354 H HA 0.255 4.814 4.556 0.006 0.000 0.286 354 H C -0.152 175.055 175.328 -0.201 0.000 1.035 354 H CA -0.433 55.523 56.048 -0.153 0.000 1.169 354 H CB 0.243 29.919 29.762 -0.144 0.000 1.417 354 H HN 0.025 nan 8.280 nan 0.000 0.567 355 I N 1.914 122.349 120.570 -0.225 0.000 2.336 355 I HA 0.043 4.217 4.170 0.006 0.000 0.292 355 I C 0.732 176.526 176.117 -0.538 0.000 0.991 355 I CA -0.453 60.579 61.300 -0.446 0.000 1.227 355 I CB 1.159 38.641 38.000 -0.863 0.000 1.366 355 I HN 0.142 nan 8.210 nan 0.000 0.466 356 N N 6.552 125.074 118.700 -0.295 0.000 2.767 356 N HA 0.046 4.790 4.740 0.006 0.000 0.238 356 N C 0.722 176.216 175.510 -0.027 0.000 1.083 356 N CA -0.330 52.625 53.050 -0.157 0.000 0.964 356 N CB 0.340 38.800 38.487 -0.045 0.000 1.252 356 N HN 0.549 nan 8.380 nan 0.000 0.512 357 W N 1.807 123.139 121.300 0.053 0.000 2.387 357 W HA -0.117 4.546 4.660 0.005 0.000 0.272 357 W C 1.807 178.349 176.519 0.038 0.000 1.224 357 W CA 0.139 57.512 57.345 0.047 0.000 1.210 357 W CB 0.312 29.789 29.460 0.029 0.000 1.125 357 W HN 0.534 nan 8.180 nan 0.000 0.572 358 E N 0.261 120.603 120.200 0.236 0.000 2.046 358 E HA -0.219 4.134 4.350 0.006 0.000 0.190 358 E C 1.888 178.553 176.600 0.108 0.000 0.982 358 E CA 1.165 57.645 56.400 0.133 0.000 0.800 358 E CB -0.303 29.450 29.700 0.089 0.000 0.756 358 E HN 0.373 nan 8.360 nan 0.000 0.449 359 E N 0.640 120.902 120.200 0.103 0.000 2.085 359 E HA -0.223 4.131 4.350 0.006 0.000 0.194 359 E C 2.083 178.768 176.600 0.142 0.000 0.994 359 E CA 0.708 57.162 56.400 0.091 0.000 0.801 359 E CB 0.077 29.816 29.700 0.066 0.000 0.743 359 E HN 0.059 nan 8.360 nan 0.000 0.453 360 L N 0.447 121.790 121.223 0.201 0.000 2.005 360 L HA -0.101 4.243 4.340 0.006 0.000 0.207 360 L C 2.223 179.283 176.870 0.316 0.000 1.072 360 L CA 1.203 56.230 54.840 0.311 0.000 0.744 360 L CB -0.424 41.862 42.059 0.379 0.000 0.895 360 L HN 0.242 nan 8.230 nan 0.000 0.433 361 L N -0.509 120.818 121.223 0.172 0.000 2.700 361 L HA 0.058 4.401 4.340 0.006 0.000 0.240 361 L C 1.449 178.232 176.870 -0.146 0.000 1.162 361 L CA 1.078 55.854 54.840 -0.107 0.000 0.874 361 L CB -0.477 41.493 42.059 -0.149 0.000 1.001 361 L HN 0.238 nan 8.230 nan 0.000 0.447 362 A N -0.914 121.905 122.820 -0.002 0.000 2.564 362 A HA 0.296 4.620 4.320 0.006 0.000 0.279 362 A C 1.065 178.665 177.584 0.025 0.000 1.232 362 A CA -0.456 51.569 52.037 -0.020 0.000 0.950 362 A CB -0.203 18.800 19.000 0.005 0.000 1.138 362 A HN 0.386 nan 8.150 nan 0.000 0.526 363 R N -0.305 120.261 120.500 0.110 0.000 3.358 363 R HA -0.202 4.141 4.340 0.006 0.000 0.248 363 R C 0.187 176.613 176.300 0.211 0.000 0.981 363 R CA 1.250 57.463 56.100 0.190 0.000 0.662 363 R CB -1.474 28.665 30.300 -0.269 0.000 1.037 363 R HN 0.556 nan 8.270 nan 0.000 0.460 364 K N 0.064 120.576 120.400 0.186 0.000 2.358 364 K HA 0.137 4.460 4.320 0.006 0.000 0.197 364 K C 0.253 176.920 176.600 0.112 0.000 1.025 364 K CA 0.171 56.530 56.287 0.120 0.000 1.104 364 K CB 0.947 33.488 32.500 0.068 0.000 0.855 364 K HN -0.050 nan 8.250 nan 0.000 0.531 365 V N 1.844 121.860 119.914 0.170 0.000 2.439 365 V HA 0.145 4.268 4.120 0.006 0.000 0.282 365 V C 0.008 176.063 176.094 -0.065 0.000 1.039 365 V CA -0.800 61.544 62.300 0.074 0.000 0.913 365 V CB 1.536 33.454 31.823 0.159 0.000 0.983 365 V HN 0.133 nan 8.190 nan 0.000 0.460 366 E N 6.472 126.555 120.200 -0.194 0.000 2.223 366 E HA 0.278 4.631 4.350 0.006 0.000 0.282 366 E C -2.273 173.943 176.600 -0.639 0.000 1.046 366 E CA -1.639 54.578 56.400 -0.304 0.000 0.857 366 E CB 1.021 30.589 29.700 -0.221 0.000 1.055 366 E HN 0.502 nan 8.360 nan 0.000 0.409 367 P HA 0.110 nan 4.420 nan 0.000 0.281 367 P C -2.282 174.607 177.300 -0.684 0.000 1.252 367 P CA -1.444 60.978 63.100 -1.129 0.000 0.778 367 P CB 0.957 32.188 31.700 -0.780 0.000 0.895 368 P HA 0.023 nan 4.420 nan 0.000 0.239 368 P C -0.494 176.342 177.300 -0.774 0.000 1.184 368 P CA 0.789 63.484 63.100 -0.674 0.000 0.760 368 P CB 0.057 31.337 31.700 -0.700 0.000 0.884 369 F N -0.190 119.640 119.950 -0.199 0.000 2.561 369 F HA 0.447 4.977 4.527 0.006 0.000 0.313 369 F C 0.536 176.298 175.800 -0.064 0.000 1.126 369 F CA -0.993 56.951 58.000 -0.093 0.000 0.918 369 F CB 2.567 41.547 39.000 -0.034 0.000 1.199 369 F HN -0.435 nan 8.300 nan 0.000 0.444 370 K N 4.520 124.988 120.400 0.112 0.000 2.527 370 K HA 0.509 4.833 4.320 0.006 0.000 0.240 370 K C -2.420 174.222 176.600 0.071 0.000 0.989 370 K CA -1.519 54.811 56.287 0.071 0.000 0.985 370 K CB 0.760 33.275 32.500 0.025 0.000 1.221 370 K HN 0.397 nan 8.250 nan 0.000 0.458 371 P HA 0.000 nan 4.420 nan 0.000 0.216 371 P CA 0.000 63.111 63.100 0.019 0.000 0.800 371 P CB 0.000 31.695 31.700 -0.009 0.000 0.726